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Chemical ID: 6496191
Chemical ID:
6496191
Name [?]:
N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-3,5-dinitro-benzamide
SMILES [?]:
c1ccc(c(c1)NC(=O)c2cccc(c2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H13ClN4O6/c21-17-6-1-2-7-18(17)23-19(26)12-4-3-5-14(8-12)22-20(27)13-9-15(24(28)29)11-16(10-13)25(30)31/h1-11H,(H,22,27)(H,23,26)
InChi Info:
AuxInfo=1/1/N:2,1,12,11,13,3,6,15,20,24,22,10,19,14,21,23,4,5,8,17,31,16,7,28,25,9,18,29,30,26,27/E:(9,10)(15,16)(24,25)(28,29,30,31)/CRV:24.5,25.5/rA:31nCCCCCCNCOCCCCCCNCOCCCCCCN+OO-N+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s21;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13ClN4O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.749308 |
Area: | 662.173 |
Solvation: | -15.805 |
Coulombic: | -59.5724 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.793 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.93 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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