Molecule

ID:21643

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-14-11(16)8-3-5-9(6-4-8)13-10(15)7-1-2-7/h3-7H,1-2,12H2,(H,13,15)(H,14,16)
InChIKey
VPUORNRQAAQSNJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)NC(=O)C1CC1
Isomeric Smiles
C(=O)(C1CC1)Nc1ccc(C(=O)NN)cc1
Calculated Properties
JChem
Acid pKa
13.372646
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5440195
LogD (pH = 7.4)
0.54490525
Log P
0.544917
Molar Refractivity
61.8827
Polarizability
22.441216
Polar Surface Area
84.22
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