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Chemical ID: 7116309
Chemical ID:
7116309
Name [?]:
5-(3-pyridylcarbonyl)pyridine-3-carboxylic acid
SMILES [?]:
c1cc(cnc1)C(=O)c2cc(cnc2)C(=O)O
InChi [?]:
InChI=1/C12H8N2O3/c15-11(8-2-1-3-13-5-8)9-4-10(12(16)17)7-14-6-9/h1-7H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,4,14,12,3,9,11,7,15,5,13,8,16,17/E:(16,17)/rA:17nCCCCNCCOCCCCNCCOO/rB:s1;d2;s3;d4;d1s5;s3;d7;s7;s9;d10;s11;d12;d9s13;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54445 |
Area: | 398.463 |
Solvation: | -3.41713 |
Coulombic: | -44.1462 |
Bond Count [?]
All: | 18 |
Single: | 10 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.204 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.69 |
LogP (Chemaxon): | -0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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