
 1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.3842    0.3892   -1.5205 C   0  0  0  0  0
    0.0034    0.9835   -1.2683 C   0  0  0  0  0
   -0.9560   -0.0599   -0.7019 C   0  0  0  0  0
   -0.4228   -0.7330    0.5721 C   0  0  0  0  0
    1.0163   -1.2512    0.3805 C   0  0  0  0  0
    1.9693   -0.2407   -0.2618 C   0  0  0  0  0
   -0.6143    0.1098    1.7470 N   0  0  0  0  0
   -1.7507    0.2266    2.5139 C   0  0  0  0  0
   -1.3828    1.1563    3.4798 C   0  0  0  0  0
   -2.3010    1.5450    4.4638 C   0  0  0  0  0
   -3.5842    0.9774    4.4376 C   0  0  0  0  0
   -3.9329    0.0423    3.4500 C   0  0  0  0  0
   -3.0213   -0.3557    2.4634 C   0  0  0  0  0
   -4.6112    1.3452    5.4421 C   0  0  0  0  0
   -5.7422    0.9001    5.4981 O   0  0  0  0  0
   -4.1727    2.2564    6.3276 O   0  0  0  0  0
   -0.0921    1.5518    3.2698 N   0  0  0  0  0
    0.3666    0.9110    2.2043 N   0  0  0  0  0
    1.3161   -0.3701   -2.3093 H   0  0  0  0  0
    2.0595    1.1699   -1.8886 H   0  0  0  0  0
   -0.4007    1.3772   -2.2080 H   0  0  0  0  0
    0.0840    1.8320   -0.5789 H   0  0  0  0  0
   -1.9326    0.4045   -0.5205 H   0  0  0  0  0
   -1.1166   -0.8336   -1.4644 H   0  0  0  0  0
   -1.0453   -1.6168    0.7680 H   0  0  0  0  0
    1.4338   -1.5959    1.3344 H   0  0  0  0  0
    0.9741   -2.1322   -0.2740 H   0  0  0  0  0
    2.2238    0.5493    0.4526 H   0  0  0  0  0
    2.9127   -0.7410   -0.5101 H   0  0  0  0  0
   -2.0076    2.2702    5.2147 H   0  0  0  0  0
   -4.9351   -0.3867    3.4439 H   0  0  0  0  0
   -3.3003   -1.0761    1.7018 H   0  0  0  0  0
   -4.9405    2.4055    6.9185 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
M  END

>  <Chemical Name>
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid

>  <PubChem CID>
653819

>  <Formula>
C13H15N3O2

>  <Molecular Weight>
245.282000

>  <IUPAC Name>
1-cyclohexylbenzotriazole-5-carboxylic acid

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <Isomeric SMILES>
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <InChI Std. ID>
InChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)

>  <InChI Key>
GLIAIPXYMCWRTG-UHFFFAOYSA-N

