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Chemical ID: 4514901
Chemical ID:
4514901
Name [?]:
2-(4-pyridylcarbamoyl)benzene-1,4-dicarboxylic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)C(=O)Nc2ccncc2)C(=O)O
InChi [?]:
InChI=1/C14H10N2O5/c17-12(16-9-3-5-15-6-4-9)11-7-8(13(18)19)1-2-10(11)14(20)21/h1-7H,(H,18,19)(H,20,21)(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,15,17,5,6,13,3,4,10,7,19,16,12,11,8,9,20,21/E:(3,4)(5,6)(18,19)(20,21)/rA:21nCCCCCCCOOCONCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s12;s13;d14;s15;d16;d13s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N2O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.87684 |
Area: | 467.003 |
Solvation: | -4.79822 |
Coulombic: | -77.8912 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.24 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 0.97 |
LogP (Chemaxon): | -0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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