Molecule

ID:40144

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3
InChIKey
VKNXYAQLRDOEFK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1noc2c1cccc2
Isomeric Smiles
n1c(CC(=O)OC)c2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
18.906845
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5261617
LogD (pH = 7.4)
1.5261618
Log P
1.5261618
Molar Refractivity
49.5324
Polarizability
20.120333
Polar Surface Area
52.33
Rotatable Bonds
3
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