Molecule

ID:41977

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-15-9-4-5-12-10(6-9)11(7-14)13(16-12)8-2-3-8/h4-8H,2-3H2,1H3
InChIKey
KDVJKDBTKAPRDZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(oc2c1cc(OC)cc2)C1CC1
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)OC)C=O)C1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.310531
LogD (pH = 7.4)
2.310531
Log P
2.310531
Molar Refractivity
60.2894
Polarizability
23.837597
Polar Surface Area
39.44
Rotatable Bonds
3
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