Molecule

ID:87012

General Information
Structure
Molecular Formula
C₁₂H₁₄O
Molecular Mass
174.23896
Exact Mass
174.10446507
Charge
0
InChI
InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3
InChIKey
VEPUKHYQNXSSKV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2c(c1)CCCC2
Isomeric Smiles
O=C(c1cc2c(cc1)CCCC2)C
Calculated Properties
JChem
Acid pKa
16.240396
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9831476
LogD (pH = 7.4)
2.9831476
Log P
2.9831476
Molar Refractivity
53.943
Polarizability
20.557247
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
References
Bioactivity
Navigation