Molecule

ID:59745

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₃
Molecular Mass
286.36548
Exact Mass
286.15689456
Charge
0
InChI
InChI=1S/C18H22O3/c1-2-3-4-5-7-12-10-15-13-8-6-9-14(13)18(20)21-17(15)11-16(12)19/h10-11,19H,2-9H2,1H3
InChIKey
HKRTWMSWQQWSPH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1cc2c(cc1O)oc(=O)c1c2CCC1
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)O
Calculated Properties
JChem
Acid pKa
8.009951
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.890515
LogD (pH = 7.4)
4.797151
Log P
4.8918467
Molar Refractivity
83.0136
Polarizability
32.066555
Polar Surface Area
46.53
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