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Chemical ID: 6913441
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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