Molecule
ID:90205
General Information
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5(10)6-2-3-9-4-7(6)8/h2-4H,8H2,1H3
InChIKey
TUYHWJJUSYJFCK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccncc1N
Isomeric Smiles
n1cc(c(cc1)C(=O)C)N
Calculated Properties
JChem
Acid pKa
15.952973
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13097395
LogD (pH = 7.4)
0.13425295
Log P
0.13429496
Molar Refractivity
39.0043
Polarizability
14.310623
Polar Surface Area
55.98
Rotatable Bonds
1
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...