Molecule

ID:35549

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂
Molecular Mass
246.10108
Exact Mass
245.00514063
Charge
0
InChI
InChI=1S/C9H12BrNO2/c1-2-8(10)9(12)11-6-7-4-3-5-13-7/h3-5,8H,2,6H2,1H3,(H,11,12)
InChIKey
YSGKOBRBIUBVRW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCc1ccco1)Br
Isomeric Smiles
C(=O)(NCc1occc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
10.760326
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7922311
LogD (pH = 7.4)
1.7920654
Log P
1.7922332
Molar Refractivity
53.1207
Polarizability
20.446886
Polar Surface Area
42.24
Rotatable Bonds
4
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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