Molecule

ID:87106

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-8-3-4-9(2)11(7-8)12(13)10-5-6-10/h3-4,7,10,12-13H,5-6H2,1-2H3
InChIKey
XNVLDOQNXQCBPD-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(C)ccc1C)C1CC1
Isomeric Smiles
OC(C1CC1)c1cc(ccc1C)C
Calculated Properties
JChem
Acid pKa
14.259821
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0730832
LogD (pH = 7.4)
3.0730832
Log P
3.0730832
Molar Refractivity
54.5685
Polarizability
21.125517
Polar Surface Area
20.23
Rotatable Bonds
2
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