Molecule

ID:84822

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O₂
Molecular Mass
319.78602
Exact Mass
319.10875451
Charge
0
InChI
InChI=1S/C16H18ClN3O2/c1-11-3-4-12(2)20(11)14-7-5-13(6-8-14)16(22)19-18-15(21)9-10-17/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)
InChIKey
SBZCJZXRRAOWBM-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NNC(=O)c1ccc(cc1)n1c(C)ccc1C
Isomeric Smiles
n1(c2ccc(cc2)C(=O)NNC(=O)CCCl)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
9.422257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6335518
LogD (pH = 7.4)
1.6297908
Log P
1.6336
Molar Refractivity
97.5067
Polarizability
33.228603
Polar Surface Area
63.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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