Molecule

ID:12585

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₄
Molecular Mass
273.2839
Exact Mass
273.10010797
Charge
0
InChI
InChI=1S/C15H15NO4/c1-8(17)3-5-11-9(2)16-13-6-4-10(15(19)20)7-12(13)14(11)18/h4,6-7H,3,5H2,1-2H3,(H,16,18)(H,19,20)
InChIKey
UAHKBKSXZCDVHX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(c(c(n2)C)CCC(=O)C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1333337
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.57775426
LogD (pH = 7.4)
-1.0933927
Log P
1.7760372
Molar Refractivity
73.2676
Polarizability
29.071495
Polar Surface Area
87.49
Rotatable Bonds
4
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