Molecule

ID:55554

General Information
Structure
Molecular Formula
C₁₂H₁₉BClNO₂
Molecular Mass
255.54876
Exact Mass
255.11973693
Charge
0
InChI
InChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;/h4-7,15-16H,1-3,8-10H2;1H
InChIKey
TYCJJRQXPDMXAU-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CN1CCCCC1)O.Cl
Isomeric Smiles
B(c1ccc(CN2CCCCC2)cc1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.509103
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0007932
LogD (pH = 7.4)
0.7335403
Log P
1.5629246
Molar Refractivity
61.2882
Polarizability
25.384445
Polar Surface Area
43.7
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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