Molecule

ID:78059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BClNO₂
Molecular Mass
253.53288
Exact Mass
253.10408687
Charge
0
InChI
InChI=1S/C12H17BClNO2/c1-8-6-9(7-10(14)15-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKey
CDNAAWYZHQPEAX-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)cc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(nc(c2)Cl)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6477997
LogD (pH = 7.4)
3.6478
Log P
3.6478
Molar Refractivity
64.0138
Polarizability
26.802193
Polar Surface Area
31.35
Rotatable Bonds
1
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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