Molecule

ID:50326

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O
Molecular Mass
174.23896
Exact Mass
174.10446507
Charge
0
InChI
InChI=1S/C12H14O/c1-9-4-2-3-5-12(9)10-6-7-11(13)8-10/h2-5,10H,6-8H2,1H3
InChIKey
BXCHHGSLVCJENB-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(C1)c1ccccc1C
Isomeric Smiles
C1(c2c(C)cccc2)CC(=O)CC1
Calculated Properties
JChem
Acid pKa
19.9614
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.97787
LogD (pH = 7.4)
2.97787
Log P
2.97787
Molar Refractivity
53.3312
Polarizability
20.6589
Polar Surface Area
17.07
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