Molecule

ID:54979

General Information
Structure
Molecular Formula
C₁₂H₂₁ClN₂O₃
Molecular Mass
276.75974
Exact Mass
276.12407022
Charge
0
InChI
InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-6-4-5-9(8-15)14-10(16)7-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKey
NTCQWFJLJHWSTO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(CCC1)NC(=O)CCl)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.206035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1150857
LogD (pH = 7.4)
1.1150851
Log P
1.1150857
Molar Refractivity
69.0465
Polarizability
27.132019
Polar Surface Area
58.64
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