Molecule

ID:99858

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrFNO
Molecular Mass
232.0496832
Exact Mass
230.96950407
Charge
0
InChI
InChI=1S/C8H7BrFNO/c1-11-8(12)6-4-5(10)2-3-7(6)9/h2-4H,1H3,(H,11,12)
InChIKey
HITYBKUDPXVEEO-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(F)ccc1Br
Isomeric Smiles
O=C(c1cc(ccc1Br)F)NC
Calculated Properties
JChem
Acid pKa
12.909611
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9590167
LogD (pH = 7.4)
1.9590155
Log P
1.9590167
Molar Refractivity
47.8723
Polarizability
17.7121
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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