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Chemical ID: 5027181
Chemical ID:
5027181
Name [?]:
2-(3-nitrobenzoyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)c2cccc(c2)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,12,6,3,14,9,13,5,4,7,18,15,8,19,20,16,17/E:(17,18)(19,20)/CRV:15.5/rA:20nCCCCCCCOCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.71052 |
Area: | 442.564 |
Solvation: | -8.35358 |
Coulombic: | -48.1271 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 271.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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