Molecule
ID:59969
General Information
Molecular Formula
C₁₉H₁₈O₅
Molecular Mass
326.34322
Exact Mass
326.11542368
Charge
0
InChI
InChI=1S/C19H18O5/c1-10-11(6-7-18(20)21)19(22)24-16-9-17-14(8-13(10)16)12-4-2-3-5-15(12)23-17/h8-9H,2-7H2,1H3,(H,20,21)
InChIKey
PLOVHSNHAJMCGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
Isomeric Smiles
c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.26707
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1672437
LogD (pH = 7.4)
0.43595082
Log P
3.4226716
Molar Refractivity
87.4099
Polarizability
34.435673
Polar Surface Area
76.74
Rotatable Bonds
3
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...