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Chemical ID: 7006788
Chemical ID:
7006788
Name [?]:
3-[4-(2-chlorophenyl)amino-3,5-dinitro-benzoyl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3cccc(c3)C(=O)O)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H13ClN4O7/c21-14-6-1-2-7-15(14)23-18-16(24(29)30)9-12(10-17(18)25(31)32)19(26)22-13-5-3-4-11(8-13)20(27)28/h1-10,23H,(H,22,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:2,1,22,23,21,3,6,25,10,12,24,11,20,4,5,9,13,8,17,26,32,19,7,29,14,18,27,28,30,31,15,16/E:(9,10)(16,17)(24,25)(27,28)(29,30,31,32)/CRV:24.5,25.5/rA:32nCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s9;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13ClN4O7 |
All Atoms: | 45 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.14311 |
Area: | 643.107 |
Solvation: | -17.2208 |
Coulombic: | -75.4891 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.793 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.95 |
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
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