Molecule

ID:90041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BClNO₃
Molecular Mass
267.5164
Exact Mass
267.08335143
Charge
0
InChI
InChI=1S/C12H15BClNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey
AQTGPCIHLDJZJF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1C(=O)N1CCCCC1)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)C(=O)N1CCCCC1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.516725
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0233846
LogD (pH = 7.4)
1.99198
Log P
2.0238
Molar Refractivity
66.4221
Polarizability
26.765894
Polar Surface Area
60.77
Rotatable Bonds
2
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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