Molecule

ID:78188

General Information
Structure
MolImage
Molecular Formula
C₇H₈BClN₂O₂
Molecular Mass
198.41462
Exact Mass
198.03673559
Charge
0
InChI
InChI=1S/C7H7BN2O2.ClH/c11-8(12)6-2-1-3-7-5(6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
InChIKey
PAILGUQNESDYLX-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1cn[nH]2)O.Cl
Isomeric Smiles
[nH]1c2cccc(c2cn1)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.474881
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0613383
LogD (pH = 7.4)
1.0269021
Log P
1.0618
Molar Refractivity
40.6186
Polarizability
17.852373
Polar Surface Area
69.14
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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