Molecule

ID:65860

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,4-5,10H2,(H,11,12)
InChIKey
SWVACKJYWYOGRE-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)C(=O)NC2
Isomeric Smiles
c1(ccc2c(c1)C(=O)NC2)CN
Calculated Properties
JChem
Acid pKa
13.828537
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.980356
LogD (pH = 7.4)
-1.667462
Log P
-0.07544208
Molar Refractivity
47.0611
Polarizability
17.628996
Polar Surface Area
55.12
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