Molecule

ID:71290

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BClNO₂
Molecular Mass
239.5063
Exact Mass
239.08843681
Charge
0
InChI
InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,1-4H3
InChIKey
WCKBNAJTZUVHPD-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(Cl)cnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1063635
LogD (pH = 7.4)
3.1064982
Log P
3.1065
Molar Refractivity
58.361
Polarizability
24.992287
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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