Molecule

ID:90177

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BClO₅
Molecular Mass
244.4367
Exact Mass
244.0309815
Charge
0
InChI
InChI=1S/C9H10BClO5/c1-15-8-4-7(11)6(10(13)14)3-5(8)9(12)16-2/h3-4,13-14H,1-2H3
InChIKey
ZIGSNYKPLGZLDR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(B(O)O)c(cc1OC)Cl
Isomeric Smiles
B(c1c(cc(c(c1)C(=O)OC)OC)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.380991
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0521324
LogD (pH = 7.4)
2.009763
Log P
2.0527
Molar Refractivity
53.8968
Polarizability
22.483484
Polar Surface Area
75.99
Rotatable Bonds
4
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