Molecule

ID:76544

General Information
Structure
Molecular Formula
C₁₀H₁₃BClNO₂
Molecular Mass
225.47972
Exact Mass
225.07278674
Charge
0
InChI
InChI=1S/C10H13BClNO2/c1-10(2)6-14-11(15-7-10)8-3-4-13-5-9(8)12/h3-5H,6-7H2,1-2H3
InChIKey
FZBSYLRGRQBBQS-UHFFFAOYSA-N
Canonic Smiles
Clc1cnccc1B1OCC(CO1)(C)C
Isomeric Smiles
n1cc(c(cc1)B1OCC(CO1)(C)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2838898
LogD (pH = 7.4)
3.2838998
Log P
3.2839
Molar Refractivity
53.8717
Polarizability
23.165743
Polar Surface Area
31.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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