Molecule

ID:90013

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BClNO₃
Molecular Mass
289.52192
Exact Mass
289.06770136
Charge
0
InChI
InChI=1S/C14H13BClNO3/c16-13-8-11(15(19)20)6-7-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKey
KPMFJSKLOSUPQR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1Cl)B(O)O)NCc1ccccc1
Isomeric Smiles
B(c1cc(c(cc1)C(=O)NCc1ccccc1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.519704
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.8315873
LogD (pH = 7.4)
2.8003898
Log P
2.832
Molar Refractivity
73.996
Polarizability
29.692387
Polar Surface Area
69.56
Rotatable Bonds
4
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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