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Chemical ID: 6934865
Chemical ID:
6934865
Name [?]:
4-chloro-N-(3,4-dimethylphenyl)-3,5-dinitro-benzamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12ClN3O5/c1-8-3-4-11(5-9(8)2)17-15(20)10-6-12(18(21)22)14(16)13(7-10)19(23)24/h3-7H,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,6,13,17,2,7,12,5,14,16,15,10,21,9,22,18,11,23,24,19,20/E:(6,7)(12,13)(18,19)(21,22,23,24)/CRV:18.5,19.5/rA:24nCCCCCCCCNCOCCCCCCN+OO-ClN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN3O5 |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.88897 |
Area: | 527.856 |
Solvation: | -16.0854 |
Coulombic: | -34.4853 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.726 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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