Molecule

ID:15239

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-4,7H,5-6H2,(H,14,15)
InChIKey
AMEGJBZWDKOWDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cnc2c(c1=O)cccc2
Isomeric Smiles
c12c(ncn(c1=O)CCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.8565829
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1196758
LogD (pH = 7.4)
-2.6343482
Log P
0.16485928
Molar Refractivity
58.5801
Polarizability
21.080868
Polar Surface Area
69.97
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