Molecule

ID:78307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BClO₄
Molecular Mass
268.50116
Exact Mass
268.06736701
Charge
0
InChI
InChI=1S/C12H14BClO4/c1-12(2)6-17-13(18-7-12)9-5-8(11(15)16)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKey
PXQZJHPBTAKZRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)B1OCC(CO1)(C)C)Cl
Isomeric Smiles
OC(=O)c1cc(c(cc1)Cl)B1OCC(CO1)(C)C
Calculated Properties
JChem
Acid pKa
3.9744895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.576454
LogD (pH = 7.4)
0.87783366
Log P
4.1117
Molar Refractivity
63.2848
Polarizability
26.415375
Polar Surface Area
55.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation