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Chemical ID: 7006742
Chemical ID:
7006742
Name [?]:
4-(4-anilino-3,5-dinitro-benzoyl)aminobenzoic acid
SMILES [?]:
c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H14N4O7/c25-19(22-15-8-6-12(7-9-15)20(26)27)13-10-16(23(28)29)18(17(11-13)24(30)31)21-14-4-2-1-3-5-14/h1-11,21H,(H,22,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,24,21,25,10,12,23,11,4,20,9,13,8,17,26,7,19,29,14,18,27,28,30,31,15,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(23,24)(26,27)(28,29,30,31)/CRV:23.5,24.5/rA:31nCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s9;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N4O7 |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.37293 |
Area: | 622.333 |
Solvation: | -16.9313 |
Coulombic: | -75.3602 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.348 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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