Molecule

ID:84744

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃BN₂O₃
Molecular Mass
184.00072
Exact Mass
184.10192269
Charge
0
InChI
InChI=1S/C7H11BN2O2.H2O/c1-10(2)7-4-3-6(5-9-7)8(11)12;/h3-5,11-12H,1-2H3;1H2
InChIKey
KIAVEKTZSDRSQT-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(nc1)N(C)C)O.O
Isomeric Smiles
n1c(ccc(c1)B(O)O)N(C)C.O
Calculated Properties
JChem
Acid pKa
8.737002
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0633932
LogD (pH = 7.4)
1.2672395
Log P
1.2909
Molar Refractivity
43.1887
Polarizability
17.46349
Polar Surface Area
56.59
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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