Molecule

ID:32823

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀BClN₂O₃
Molecular Mass
346.6163
Exact Mass
346.12555059
Charge
0
InChI
InChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKey
YXXPVSCUVOPQBT-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(nc(c(cn1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.8601
LogD (pH = 7.4)
4.8601
Log P
4.8601
Molar Refractivity
89.2653
Polarizability
36.339966
Polar Surface Area
53.47
Rotatable Bonds
4
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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