Molecule

ID:55551

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₅BClNO₃
Molecular Mass
301.6172
Exact Mass
301.16160175
Charge
0
InChI
InChI=1S/C11H16BNO2.C3H8O.ClH/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3(2)4;/h3-5,8,14-15H,1-2,6-7,9H2;3-4H,1-2H3;1H
InChIKey
WYCOMWJHXBWLPU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)CN1CCCC1)O.CC(O)C.Cl
Isomeric Smiles
B(c1cc(CN2CCCC2)ccc1)(O)O.Cl.C(O)(C)C
Calculated Properties
JChem
Acid pKa
8.961112
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1204122
LogD (pH = 7.4)
0.6637568
Log P
1.2679021
Molar Refractivity
56.6872
Polarizability
23.539843
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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