Molecule

ID:45353

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
RBQWGHBZCHFUQU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)N)C
Isomeric Smiles
c1(cc(NC(=O)C)ccc1C)N
Calculated Properties
JChem
Acid pKa
14.681842
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8865213
LogD (pH = 7.4)
0.895338
Log P
0.8954516
Molar Refractivity
50.6626
Polarizability
18.109741
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
References
Bioactivity
Navigation