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Chemical ID: 4664122
Chemical ID:
4664122
Name [?]:
2-acetamido-5-methyl-3-nitro-benzoic acid
SMILES [?]:
Cc1cc(c(c(c1)[N+](=O)[O-])NC(=O)C)C(=O)O
InChi [?]:
InChI=1/C10H10N2O5/c1-5-3-7(10(14)15)9(11-6(2)13)8(4-5)12(16)17/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,3,7,2,12,4,6,5,15,11,8,13,16,17,9,10/E:(14,15)(16,17)/CRV:12.5/rA:17nCCCCCCCN+OO-NCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2O5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.06947 |
Area: | 389.391 |
Solvation: | -7.66531 |
Coulombic: | -57.1477 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.197 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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