Molecule

ID:61397

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,9,15H,7-8H2,1-2H3
InChIKey
JEYWGUJVFOUABW-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1CC(C)C)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CO)CC(C)C
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
1.9831243
LogD (pH = 7.4)
2.0326276
Log P
2.0333
Molar Refractivity
59.7523
Polarizability
24.413614
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
13.974024
H Acceptors
2
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