Chemical ID: 4727298

Cc1c(c(n[nH]1)C)c2ccccc2C(=O)O
Chemical ID:
4727298
Name [?]:
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILES [?]:
Cc1c(c(n[nH]1)C)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,7,10,11,9,12,2,4,8,13,3,14,6,5,15,16/E:(1,2)(7,8)(13,14)(15,16)/rA:16nCCCCNNCCCCCCCCOO/rB:s1;d2;s3;d4;s2s5;s4;s3;s8;d9;s10;d11;d8s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N2O2
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:6.70624
Area:375.647
Solvation:-2.68494
Coulombic:-36.6243
Bond Count [?]
All:17
Single:11
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:216.236
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.64
LogP (Chemaxon):1.11

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