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Chemical ID: 6934154
Chemical ID:
6934154
Name [?]:
4-chloro-N-(2-methyl-3-nitro-phenyl)-3-nitro-benzamide
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C14H10ClN3O5/c1-8-11(3-2-4-12(8)17(20)21)16-14(19)9-5-6-10(15)13(7-9)18(22)23/h2-7H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,15,16,19,2,14,17,3,7,18,12,23,11,8,20,13,9,10,21,22/E:(20,21)(22,23)/CRV:17.5,18.5/rA:23nCCCCCCCN+OO-NCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClN3O5 |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.723018 |
Area: | 512.906 |
Solvation: | -13.5457 |
Coulombic: | -42.7011 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.699 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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