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Chemical ID: 6935515
Chemical ID:
6935515
Name [?]:
4-chloro-N-(3-chloro-4-methyl-phenyl)-3,5-dinitro-benzamide
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H9Cl2N3O5/c1-7-2-3-9(6-10(7)15)17-14(20)8-4-11(18(21)22)13(16)12(5-8)19(23)24/h2-6H,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,17,6,2,12,5,7,14,16,15,10,8,21,9,22,18,11,23,24,19,20/E:(4,5)(11,12)(18,19)(21,22,23,24)/CRV:18.5,19.5/rA:24nCCCCCCCClNCOCCCCCCN+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: | C14H9Cl2N3O5 |
All Atoms: | 33 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.75244 |
Area: | 538.174 |
Solvation: | -16.2068 |
Coulombic: | -34.7713 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.144 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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