Molecule

ID:87271

General Information
Structure
Molecular Formula
C₁₂H₁₆BClO₂
Molecular Mass
238.51824
Exact Mass
238.09318783
Charge
0
InChI
InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,1-4H3
InChIKey
CDVCBWQNFHAZRD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2c(cccc2)Cl)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4184
LogD (pH = 7.4)
4.4184
Log P
4.4184
Molar Refractivity
60.5179
Polarizability
25.870756
Polar Surface Area
18.46
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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