Molecule

ID:17272

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-6-3-7(2)11-8(4-6)12-9(13-11)5-10(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
IHVAWDKGYTYBBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc2c([nH]1)c(C)cc(c2)C
Isomeric Smiles
c12c(c(cc(c2)C)C)[nH]c(n1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.17144
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.75799197
LogD (pH = 7.4)
-0.1781897
Log P
0.7964931
Molar Refractivity
55.8357
Polarizability
22.357403
Polar Surface Area
65.98
Rotatable Bonds
2
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