Molecule

ID:33221

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O
Molecular Mass
193.2456
Exact Mass
193.12151212
Charge
0
InChI
InChI=1S/C10H15N3O/c1-7-3-4-9(5-8(7)2)12-6-10(14)13-11/h3-5,12H,6,11H2,1-2H3,(H,13,14)
InChIKey
WXKWYHNSQMCUFJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccc(c(c1)C)C
Isomeric Smiles
C(=O)(NN)CNc1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
13.145513
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8459241
LogD (pH = 7.4)
0.847412
Log P
0.8474317
Molar Refractivity
58.7251
Polarizability
21.312946
Polar Surface Area
67.15
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