ChemDB: Chemical Search
Download
Chemical ID: 4312757
Chemical ID:
4312757
Name [?]:
4-(4-chlorophenyl)amino-N-(3-methoxyphenyl)-3,5-dinitro-benzamide
SMILES [?]:
COc1cccc(c1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Nc3ccc(cc3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H15ClN4O6/c1-31-16-4-2-3-15(11-16)23-20(26)12-9-17(24(27)28)19(18(10-12)25(29)30)22-14-7-5-13(21)6-8-14/h2-11,22H,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,24,26,23,27,13,17,8,12,25,22,7,3,14,16,15,10,28,21,9,29,18,11,30,31,19,20,2/E:(5,6)(7,8)(9,10)(17,18)(24,25)(27,28,29,30)/CRV:24.5,25.5/rA:31nCOCCCCCCNCOCCCCCCN+OO-NCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;d23;s24;d25;d22s26;s25;s14;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClN4O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.18042 |
Area: | 645.999 |
Solvation: | -17.3304 |
Coulombic: | -55.4621 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.809 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|