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Chemical ID: 4260590
Chemical ID:
4260590
Name [?]:
2-nitrobenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,10,8,9,11,12/E:(9,10)(11,12)/CRV:8.5/rA:12nCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5NO4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.21942 |
Area: | 307.614 |
Solvation: | -7.90976 |
Coulombic: | -36.9649 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 167.119 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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