Molecule

ID:53443

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-8-5-3-2-4-7(8)6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
XOJKKBKZYLQRMC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccccc1OC
Isomeric Smiles
C(=O)(Cc1c(OC)cccc1)NN
Calculated Properties
JChem
Acid pKa
12.594239
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.34813198
LogD (pH = 7.4)
0.34987962
Log P
0.34990454
Molar Refractivity
50.1351
Polarizability
19.164722
Polar Surface Area
64.35
Rotatable Bonds
3
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