Chemical ID: 6753657

c1cc(cc(c1)C(=O)[O-])Cn2cccn2
Chemical ID:
6753657
Name [?]:
3-(pyrazol-1-ylmethyl)benzoate
SMILES [?]:
c1cc(cc(c1)C(=O)[O-])Cn2cccn2
InChi [?]:
InChI=1/C11H10N2O2/c14-11(15)10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,13,2,6,14,12,4,10,3,5,7,15,11,8,9/E:(14,15)/rA:15nCCCCCCCOO-CNCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s13;s11d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9N2O2-
All Atoms:24
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:-35.3891
Area:380.082
Solvation:-44.8912
Coulombic:-3.53396
Bond Count [?]
All:16
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:201.201
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.44
LogP (Chemaxon):1.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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