Molecule

ID:90570

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BClN₂O₃
Molecular Mass
242.46718
Exact Mass
242.06295033
Charge
0
InChI
InChI=1S/C9H12BClN2O3/c11-8-7(10(14)15)1-2-12-9(8)13-3-5-16-6-4-13/h1-2,14-15H,3-6H2
InChIKey
NCQGXSBDQBKPEJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnc(c1Cl)N1CCOCC1)O
Isomeric Smiles
n1c(c(c(cc1)B(O)O)Cl)N1CCOCC1
Calculated Properties
JChem
Acid pKa
8.264535
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4652262
LogD (pH = 7.4)
1.4109589
Log P
1.4663
Molar Refractivity
57.068
Polarizability
23.088299
Polar Surface Area
65.82
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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