Molecule
ID:71402
General Information
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-11(13)9-4-2-1-3-8(9)10-7-5-6-7/h1-4,7,10H,5-6H2
InChIKey
NPKZHUINIYQERL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1NC1CC1
Isomeric Smiles
[N+](=O)(c1c(NC2CC2)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
13.079147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5015726
LogD (pH = 7.4)
2.5015726
Log P
2.5015726
Molar Refractivity
50.7877
Polarizability
18.140911
Polar Surface Area
57.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...