Chemical ID: 6913475

c1cc(cc(c1)c2cccc(c2)C(=O)O)C#N
Chemical ID:
6913475
Name [?]:
3-(3-cyanophenyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)c2cccc(c2)C(=O)O)C#N
InChi [?]:
InChI=1/C14H9NO2/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-8H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,9,2,6,8,10,4,12,16,3,5,7,11,13,17,14,15/E:(16,17)/rA:17nCCCCCCCCCCCCCOOCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s11;d13;s13;s3;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H9NO2
All Atoms:26
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.44392
Area:421.474
Solvation:-2.09293
Coulombic:-33.2215
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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