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Chemical ID: 6177388
Chemical ID:
6177388
Name [?]:
4-bromo-2-fluoro-N-(4-nitrophenyl)-benzamide
SMILES [?]:
c1cc(ccc1NC(=O)c2ccc(cc2F)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H8BrFN2O3/c14-8-1-6-11(12(15)7-8)13(18)16-9-2-4-10(5-3-9)17(19)20/h1-7H,(H,16,18)
InChi Info:
AuxInfo=1/1/N:12,1,5,2,4,11,14,13,6,3,10,15,8,17,16,7,18,9,19,20/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:20nCCCCCCNCOCCCCCCFBrN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s13;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8BrFN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.82178 |
Area: | 463.225 |
Solvation: | -8.75884 |
Coulombic: | -35.4676 |
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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