Molecule
ID:119665
General Information
Molecular Formula
C₁₈H₂₂O₄
Molecular Mass
302.36488
Exact Mass
302.15180918
Charge
0
InChI
InChI=1S/C18H22O4/c1-17(2)10-18(3)9-11(17)8-14(18)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
InChIKey
ZSKLSZZSGZABIR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)OC1CC2CC1(C)CC2(C)C
Isomeric Smiles
C12(C(OC(=O)c3c(C(=O)O)cccc3)CC(C(C1)(C)C)C2)C
Calculated Properties
JChem
Acid pKa
3.083708
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7566261
LogD (pH = 7.4)
0.6785704
Log P
4.1423407
Molar Refractivity
82.3925
Polarizability
32.200214
Polar Surface Area
63.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...