Molecule

ID:63960

General Information
Structure
MolImage
Molecular Formula
C₇H₉BClNO₂
Molecular Mass
185.41586
Exact Mass
185.04148661
Charge
0
InChI
InChI=1S/C7H8BNO2.ClH/c9-6-2-1-5-4-11-8(10)7(5)3-6;/h1-3,10H,4,9H2;1H
InChIKey
ZDCBDYGPSUVCOU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)B(O)OC2.Cl
Isomeric Smiles
c1(ccc2c(c1)B(OC2)O)N.Cl
Calculated Properties
JChem
Acid pKa
8.912701
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3130658
LogD (pH = 7.4)
1.3014193
Log P
1.3145
Molar Refractivity
38.3408
Polarizability
15.852238
Polar Surface Area
55.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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