Molecule

ID:55552

General Information
Structure
Molecular Formula
C₁₁H₁₇BClNO₂
Molecular Mass
241.52218
Exact Mass
241.10408687
Charge
0
InChI
InChI=1S/C11H16BNO2.ClH/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13;/h3-6,14-15H,1-2,7-9H2;1H
InChIKey
DKKSCNVZSQKJLA-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CN1CCCC1)O.Cl
Isomeric Smiles
B(c1ccc(CN2CCCC2)cc1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.560427
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4905163
LogD (pH = 7.4)
0.20832463
Log P
1.104419
Molar Refractivity
56.6872
Polarizability
23.539793
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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