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Chemical ID: 5758484
Chemical ID:
5758484
Name [?]:
2-amino-3-methyl-5-nitro-benzoic acid
SMILES [?]:
Cc1cc(cc(c1N)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H8N2O4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,9H2,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,5,2,4,6,7,9,8,12,10,11,13,14/E:(11,12)(13,14)/CRV:10.5/rA:14nCCCCCCCNCOON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s4;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.62929 |
Area: | 351.478 |
Solvation: | -7.15766 |
Coulombic: | -53.8798 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 196.16 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.46 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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