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Chemical ID: 6913230
Chemical ID:
6913230
Name [?]:
3-(2-pyridyl)benzoic acid
SMILES [?]:
c1ccnc(c1)c2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,9,8,10,6,3,12,7,11,5,13,4,14,15/E:(14,15)/rA:15nCCCNCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO2 |
All Atoms: | 24 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17862 |
Area: | 375.888 |
Solvation: | -2.21857 |
Coulombic: | -33.8589 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 199.205 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.41 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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