Molecule

ID:18828

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H13ClN2O2/c1-9(2,3)6-4-8(14-12-6)11-7(13)5-10/h4H,5H2,1-3H3,(H,11,13)
InChIKey
MLGBUUNDROWYJV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1onc(c1)C(C)(C)C
Isomeric Smiles
c1c(onc1C(C)(C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.008013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1329122
LogD (pH = 7.4)
2.1229966
Log P
2.133043
Molar Refractivity
54.6634
Polarizability
20.406982
Polar Surface Area
55.13
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