Molecule

ID:60456

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c1-6(9(14)13-11)12-8-4-2-7(10)3-5-8/h2-6,12H,11H2,1H3,(H,13,14)
InChIKey
KDGOMNYOAFIEOI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Nc1ccc(cc1)Cl)C
Isomeric Smiles
C(=O)(C(Nc1ccc(Cl)cc1)C)NN
Calculated Properties
JChem
Acid pKa
11.930874
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.99229556
LogD (pH = 7.4)
0.9933724
Log P
0.9933979
Molar Refractivity
57.9414
Polarizability
21.506062
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