Molecule

ID:71829

General Information
Structure
Molecular Formula
C₉H₉BN₂O₂
Molecular Mass
187.99096
Exact Mass
188.07570794
Charge
0
InChI
InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6,13-14H,(H,11,12)
InChIKey
KBDJAHIWOUOBDZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1ccn[nH]1)O
Isomeric Smiles
[nH]1c(ccn1)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.734808
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4154063
LogD (pH = 7.4)
1.3962638
Log P
1.4158
Molar Refractivity
49.3046
Polarizability
21.29282
Polar Surface Area
69.14
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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