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Chemical ID: 6503347
Chemical ID:
6503347
Name [?]:
4-(2,5-dimethylphenyl)amino-3,5-dinitro-benzoic acid
SMILES [?]:
Cc1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C15H13N3O6/c1-8-3-4-9(2)11(5-8)16-14-12(17(21)22)6-10(15(19)20)7-13(14)18(23)24/h3-7,16H,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,24,3,4,7,11,13,2,5,12,6,10,14,9,18,8,21,15,19,20,22,23,16,17/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:17.5,18.5/rA:24nCCCCCCCNCCCCCCN+OO-COON+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;d18;s18;s10;d21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.04711 |
Area: | 503.487 |
Solvation: | -15.6343 |
Coulombic: | -53.6975 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.28 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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