Molecule

ID:32271

General Information
Structure
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-2-7-15-10-5-3-9(4-6-10)13-11(14)8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
IWCZYZOSHVIPDP-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCC)CBr
Calculated Properties
JChem
Acid pKa
14.180655
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6554544
LogD (pH = 7.4)
2.6554542
Log P
2.6554544
Molar Refractivity
64.3935
Polarizability
24.137913
Polar Surface Area
38.33
Rotatable Bonds
5
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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