Molecule

ID:42952

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁ClN₂O₃
Molecular Mass
276.75974
Exact Mass
276.12407022
Charge
0
InChI
InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-8-6-4-5-7-14(15)10(16)9-13/h4-9H2,1-3H3
InChIKey
GTMMLNSEXIRULA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCCCCN1C(=O)OC(C)(C)C
Isomeric Smiles
N1(N(C(=O)CCl)CCCCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
18.842077
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8885752
LogD (pH = 7.4)
1.8885752
Log P
1.8885752
Molar Refractivity
69.4496
Polarizability
27.132034
Polar Surface Area
49.85
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