Molecule

ID:90606

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BClNO₃
Molecular Mass
267.5164
Exact Mass
267.08335143
Charge
0
InChI
InChI=1S/C12H15BClNO3/c14-11-7-8(13(17)18)5-6-10(11)12(16)15-9-3-1-2-4-9/h5-7,9,17-18H,1-4H2,(H,15,16)
InChIKey
ZGCZUSCEHGWQRO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1Cl)B(O)O)NC1CCCC1
Isomeric Smiles
B(c1cc(c(cc1)C(=O)NC1CCCC1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.519912
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.2437873
LogD (pH = 7.4)
2.2126045
Log P
2.2442
Molar Refractivity
65.7966
Polarizability
26.765991
Polar Surface Area
69.56
Rotatable Bonds
3
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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