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Chemical ID: 7323919
Chemical ID:
7323919
Name [?]:
4-bromo-N-(4-fluorophenyl)-3-nitro-benzamide
SMILES [?]:
c1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])Br)F
InChi [?]:
InChI=1/C13H8BrFN2O3/c14-11-6-1-8(7-12(11)17(19)20)13(18)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,18)
InChi Info:
AuxInfo=1/1/N:11,2,4,1,5,12,15,10,3,6,13,14,8,19,20,7,16,9,17,18/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:20nCCCCCCNCOCCCCCCN+OO-BrF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8BrFN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.68098 |
Area: | 455.349 |
Solvation: | -8.70274 |
Coulombic: | -35.0219 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.117 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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