Molecule
ID:59647
General Information
Molecular Formula
C₁₇H₁₆O₅
Molecular Mass
300.30594
Exact Mass
300.09977361
Charge
0
InChI
InChI=1S/C17H16O5/c1-8-7-21-15-10(3)16-13(6-12(8)15)9(2)11(17(20)22-16)4-5-14(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKey
DBZRJVQWIHCSEZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
Isomeric Smiles
c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1C
Calculated Properties
JChem
Acid pKa
4.3855634
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.088247
LogD (pH = 7.4)
0.33407682
Log P
3.2331665
Molar Refractivity
79.9786
Polarizability
31.48647
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...