Molecule

ID:91478

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BClNO₂
Molecular Mass
201.45832
Exact Mass
201.07278674
Charge
0
InChI
InChI=1S/C8H12BNO2.ClH/c1-10(2)8-6-4-3-5-7(8)9(11)12;/h3-6,11-12H,1-2H3;1H
InChIKey
QSGXTHOTZGCZSJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccccc1B(O)O)C.Cl
Isomeric Smiles
Cl.B(c1c(cccc1)N(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.824394
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9034774
LogD (pH = 7.4)
1.8882332
Log P
1.9042
Molar Refractivity
45.0321
Polarizability
18.354742
Polar Surface Area
43.7
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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