Molecule

ID:117893

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BN₂O₂
Molecular Mass
234.10246
Exact Mass
234.15395826
Charge
0
InChI
InChI=1S/C12H19BN2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5,16-17H,6-10H2,1H3
InChIKey
JWRMKWKJAQFZKF-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CN1CCN(CC1)C)O
Isomeric Smiles
B(c1ccc(CN2CCN(CC2)C)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.874922
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.407429
LogD (pH = 7.4)
0.383982
Log P
0.81318206
Molar Refractivity
65.1963
Polarizability
26.908659
Polar Surface Area
46.94
Rotatable Bonds
3
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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