Molecule

ID:78475

General Information
Structure
MolImage
Molecular Formula
C₇H₉BClNO₄
Molecular Mass
217.41466
Exact Mass
217.03131585
Charge
0
InChI
InChI=1S/C7H8BNO4.ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;/h1-3,12-13H,9H2,(H,10,11);1H
InChIKey
ZRENJNMVSRNRES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)B(O)O.Cl
Isomeric Smiles
B(c1ccc(cc1N)C(=O)O)(O)O.Cl
Calculated Properties
JChem
Acid pKa
4.278648
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.8782793
LogD (pH = 7.4)
-2.6602578
Log P
0.3725
Molar Refractivity
42.5601
Polarizability
17.07213
Polar Surface Area
103.78
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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