Molecule

ID:75485

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BClNO₄
Molecular Mass
245.46782
Exact Mass
245.06261598
Charge
0
InChI
InChI=1S/C9H12BNO4.ClH/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6;/h3-5,13-14H,2,11H2,1H3;1H
InChIKey
YPJSJDLFBDCPQA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)N)B(O)O.Cl
Isomeric Smiles
OB(c1ccc(cc1N)C(=O)OCC)O.Cl
Calculated Properties
JChem
Acid pKa
8.601776
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.346311
LogD (pH = 7.4)
1.3203706
Log P
1.3467
Molar Refractivity
52.0778
Polarizability
20.969412
Polar Surface Area
92.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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