Molecule

ID:55986

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
JBJRVPVZADJOOX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1N)C
Isomeric Smiles
N(c1c(cc(cc1)C)N)C(=O)C
Calculated Properties
JChem
Acid pKa
14.537026
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8895859
LogD (pH = 7.4)
0.8953772
Log P
0.8954516
Molar Refractivity
50.6626
Polarizability
18.110321
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