Molecule

ID:33270

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H16ClN3O/c1-3-9(11(16)15-13)14-10-5-4-8(12)6-7(10)2/h4-6,9,14H,3,13H2,1-2H3,(H,15,16)
InChIKey
ONTYDQNFRRQZJJ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NN)Nc1ccc(cc1C)Cl
Isomeric Smiles
C(=O)(C(Nc1c(cc(cc1)Cl)C)CC)NN
Calculated Properties
JChem
Acid pKa
12.161446
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0282426
LogD (pH = 7.4)
2.029321
Log P
2.0293417
Molar Refractivity
67.5066
Polarizability
25.09995
Polar Surface Area
67.15
Rotatable Bonds
4
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