Molecule

ID:75666

General Information
Structure
Molecular Formula
C₉H₁₁BClNO₃
Molecular Mass
227.45254
Exact Mass
227.0520513
Charge
0
InChI
InChI=1S/C9H11BClNO3/c1-2-12-9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey
RDZMWYYVLMBINL-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cc(Cl)cc(c1)B(O)O
Isomeric Smiles
Clc1cc(cc(c1)C(=O)NCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.506261
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3974743
LogD (pH = 7.4)
1.3653331
Log P
1.3979
Molar Refractivity
54.132
Polarizability
21.973457
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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