Molecule

ID:74652

General Information
Structure
Molecular Formula
C₇H₁₁BClNO₂
Molecular Mass
187.43174
Exact Mass
187.05713668
Charge
0
InChI
InChI=1S/C7H10BNO2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4,10-11H,9H2,1H3;1H
InChIKey
BKFDOPYYSBQWIK-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)N)C)O.Cl
Isomeric Smiles
Nc1c(ccc(c1)B(O)O)C.Cl
Calculated Properties
JChem
Acid pKa
8.887802
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.32197
LogD (pH = 7.4)
1.3099535
Log P
1.3238
Molar Refractivity
40.3451
Polarizability
16.43631
Polar Surface Area
66.48
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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