Molecule

ID:65595

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BClNO₄
Molecular Mass
299.55826
Exact Mass
299.10956617
Charge
0
InChI
InChI=1S/C13H19BClNO4/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-16-11(18-6)10(9)17-5/h7H,1-6H3
InChIKey
YFOQUBPESVRWPX-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncc(c1B1OC(C(O1)(C)C)(C)C)Cl
Isomeric Smiles
c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.2997
LogD (pH = 7.4)
3.2997
Log P
3.2997
Molar Refractivity
71.6009
Polarizability
30.087442
Polar Surface Area
49.81
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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