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Chemical ID: 6513890
Chemical ID:
6513890
Name [?]:
2-(4-methoxycarbonylphenyl)amino-5-nitro-benzoic acid
SMILES [?]:
COC(=O)c1ccc(cc1)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12N2O6/c1-23-15(20)9-2-4-10(5-3-9)16-13-7-6-11(17(21)22)8-12(13)14(18)19/h2-8,16H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,6,10,7,9,14,13,16,5,8,15,17,12,18,3,11,21,19,20,4,22,23,2/E:(2,3)(4,5)(18,19)(21,22)/CRV:17.5/rA:23nCOCOCCCCCCNCCCCCCCOON+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.86609 |
Area: | 507.371 |
Solvation: | -8.81818 |
Coulombic: | -67.9811 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 316.266 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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