Molecule

ID:78472

General Information
Structure
Molecular Formula
C₇H₈BClN₂O₂
Molecular Mass
198.41462
Exact Mass
198.03673559
Charge
0
InChI
InChI=1S/C7H7BN2O2.ClH/c9-4-5-1-2-6(8(11)12)7(10)3-5;/h1-3,11-12H,10H2;1H
InChIKey
XTCOKKVEUFHXBE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)N)B(O)O.Cl
Isomeric Smiles
B(c1c(cc(cc1)C#N)N)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.745937
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.67132777
LogD (pH = 7.4)
0.6525485
Log P
0.6716
Molar Refractivity
41.0255
Polarizability
16.513641
Polar Surface Area
90.27
Rotatable Bonds
1
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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