Molecule

ID:16352

General Information
Structure
Molecular Formula
C₈H₈BNO₂
Molecular Mass
160.96562
Exact Mass
161.0648089
Charge
0
InChI
InChI=1S/C8H8BNO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10-12H
InChIKey
ZVMHOIWRCCZGPZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)[nH]cc2)O
Isomeric Smiles
[nH]1ccc2ccc(cc12)B(O)O
Calculated Properties
JChem
Acid pKa
8.700382
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.7409278
LogD (pH = 7.4)
1.7200922
Log P
1.7412
Molar Refractivity
41.69
Polarizability
18.764753
Polar Surface Area
56.25
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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