Molecule

ID:79365

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKey
WIBSAUIOPNFINN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(c2c1CCC2)C)(C)C
Isomeric Smiles
O(c1ccc(c2c1CCC2)C)C(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.071068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3748133
LogD (pH = 7.4)
0.6992947
Log P
3.816195
Molar Refractivity
65.7354
Polarizability
25.288128
Polar Surface Area
46.53
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