Molecule

ID:50152

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-3-5-10-6-7-12(14-4-2)11(8-10)9-13/h6-9H,3-5H2,1-2H3
InChIKey
DKTKJBHQXJHYOT-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1)C=O)OCC
Isomeric Smiles
c1(c(ccc(c1)CCC)OCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2874436
LogD (pH = 7.4)
3.2874436
Log P
3.2874436
Molar Refractivity
58.097
Polarizability
22.02965
Polar Surface Area
26.3
Rotatable Bonds
5
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