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Chemical ID: 4210000
Chemical ID:
4210000
Name [?]:
3-chloro-4-methyl-N-(4-methyl-2-nitro-phenyl)-benzamide
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)c2ccc(c(c2)Cl)C
InChi [?]:
InChI=1/C15H13ClN2O3/c1-9-3-6-13(14(7-9)18(20)21)17-15(19)11-5-4-10(2)12(16)8-11/h3-8H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,21,3,16,15,4,7,19,2,17,14,18,5,6,12,20,11,8,13,9,10/E:(20,21)/CRV:18.5/rA:21nCCCCCCCN+OO-NCOCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.72371 |
Area: | 489.113 |
Solvation: | -5.50411 |
Coulombic: | -37.2555 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.728 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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