Molecule
ID:112985
General Information
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-6-7(9(12)11-10)4-3-5-8(6)13-2/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
WWFFBSDIHURYFK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1C)OC
Isomeric Smiles
c1(C(=O)NN)c(c(OC)ccc1)C
Calculated Properties
JChem
Acid pKa
14.418813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.882268
LogD (pH = 7.4)
0.88314927
Log P
0.88316053
Molar Refractivity
51.1249
Polarizability
18.878187
Polar Surface Area
64.35
Rotatable Bonds
2
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...