Molecule

ID:1664

General Information
Structure
Molecular Formula
C₆H₈BNO₂
Molecular Mass
136.94422
Exact Mass
137.0648089
Charge
0
InChI
InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
InChIKey
JMZFEHDNIAQMNB-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)B(O)O
Isomeric Smiles
Nc1cccc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.787966
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.85456467
LogD (pH = 7.4)
0.8392484
Log P
0.8566
Molar Refractivity
35.3039
Polarizability
14.672286
Polar Surface Area
66.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.21
LOG S
-1.73
Solubility (Water)
2.53e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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