Molecule

ID:18005

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁ClN₂O₂
Molecular Mass
166.60604
Exact Mass
166.05090528
Charge
0
InChI
InChI=1S/C5H10N2O2.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H3,6,7);1H
InChIKey
VOHFLYOSVGWQOS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=N)N.Cl
Isomeric Smiles
C(C(=N)N)C(=O)OCC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9804616
LogD (pH = 7.4)
-2.9410205
Log P
-0.5655297
Molar Refractivity
42.9218
Polarizability
12.628454
Polar Surface Area
76.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
16.33169
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