Molecule

ID:87624

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BClN₂O₃
Molecular Mass
298.5735
Exact Mass
298.12555059
Charge
0
InChI
InChI=1S/C13H19BN2O3.ClH/c17-13(15-7-10-16-8-1-2-9-16)11-3-5-12(6-4-11)14(18)19;/h3-6,18-19H,1-2,7-10H2,(H,15,17);1H
InChIKey
WQGZMXJVRQNVRB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCCN1CCCC1)O.Cl
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCN1CCCC1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.778163
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.9260552
LogD (pH = 7.4)
-0.14136192
Log P
0.2651525
Molar Refractivity
70.1387
Polarizability
28.21525
Polar Surface Area
72.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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