Molecule

ID:37150

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrFNO
Molecular Mass
236.0814432
Exact Mass
235.0008042
Charge
0
InChI
InChI=1S/C8H10FNO.BrH/c1-5(10)6-2-3-8(11)7(9)4-6;/h2-5,11H,10H2,1H3;1H
InChIKey
KCWGDWPPYWJQNW-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)F)O)N.Br
Isomeric Smiles
c1(cc(ccc1O)C(N)C)F.Br
Calculated Properties
JChem
Acid pKa
8.203062
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5403231
LogD (pH = 7.4)
-0.25146195
Log P
0.47932068
Molar Refractivity
41.1475
Polarizability
15.804283
Polar Surface Area
46.25
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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