Chemical ID: 6913441

c1cc(cc(c1)C(=O)O)c2ccc(cc2)C#N
Chemical ID:
6913441
Name [?]:
3-(4-cyanophenyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)C(=O)O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C14H9NO2/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-8H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,14,11,15,4,16,13,10,3,5,7,17,8,9/E:(4,5)(6,7)(16,17)/rA:17nCCCCCCCOOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;d10s14;s13;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H9NO2
All Atoms:26
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.40367
Area:421.231
Solvation:-2.1271
Coulombic:-33.2094
Bond Count [?]
All:18
Single:10
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:223.227
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.3
LogP (Chemaxon):3.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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