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Chemical ID: 6322639
Chemical ID:
6322639
Name [?]:
N-(4-bromo-2-fluoro-phenyl)-3,5-dinitro-benzamide
SMILES [?]:
c1cc(c(cc1Br)F)NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C13H7BrFN3O5/c14-8-1-2-12(11(15)5-8)16-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,2,13,17,5,15,12,6,14,16,4,3,10,7,8,9,21,18,11,22,23,19,20/E:(3,4)(9,10)(17,18)(20,21,22,23)/CRV:17.5,18.5/rA:23nCCCCCCBrFNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7BrFN3O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.10073 |
Area: | 516.9 |
Solvation: | -15.0232 |
Coulombic: | -41.1702 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.114 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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