Molecule

ID:12397

General Information
Structure
Molecular Formula
C₁₅H₁₇BO₄
Molecular Mass
272.10408
Exact Mass
272.12198942
Charge
0
InChI
InChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-9H,1-4H3
InChIKey
MCLPUBULQFSMMG-UHFFFAOYSA-N
Canonic Smiles
O=c1ccoc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1cc(=O)c2cc(ccc2o1)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.32014
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6008
LogD (pH = 7.4)
3.6008
Log P
3.6008
Molar Refractivity
70.9432
Polarizability
29.279509
Polar Surface Area
44.76
Rotatable Bonds
1
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