Molecule

ID:40596

General Information
Structure
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey
MJPMYLPJAVQUQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)Br)N
Isomeric Smiles
C(=O)(C(c1cc(Br)ccc1)N)O
Calculated Properties
JChem
Acid pKa
0.97172016
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7049874
LogD (pH = 7.4)
-0.7221485
Log P
-0.7048574
Molar Refractivity
47.9841
Polarizability
18.937742
Polar Surface Area
63.32
Rotatable Bonds
2
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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