Molecule

ID:87975

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-5,12H,6H2,1H3
InChIKey
KMEYZHACDFMRCW-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(c2c1cccc2)C
Isomeric Smiles
n1c(c2c(cccc2)n1C)CO
Calculated Properties
JChem
Acid pKa
14.337985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7341031
LogD (pH = 7.4)
0.73410577
Log P
0.7341059
Molar Refractivity
57.5828
Polarizability
18.86999
Polar Surface Area
38.05
Rotatable Bonds
1
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