Molecule

ID:37832

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇ClN₄O₄S
Molecular Mass
406.92798
Exact Mass
406.14415404
Charge
0
InChI
InChI=1S/C16H26N4O4S.ClH/c1-12-16(13(2)24-18-12)25(22,23)20-7-3-14(4-8-20)11-15(21)19-9-5-17-6-10-19;/h14,17H,3-11H2,1-2H3;1H
InChIKey
YFPQABYAERMKLM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)CC1CCN(CC1)S(=O)(=O)c1c(C)noc1C.Cl
Isomeric Smiles
o1c(c(c(n1)C)S(=O)(=O)N1CCC(CC1)CC(=O)N1CCNCC1)C.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.1865988
LogD (pH = 7.4)
-1.4725424
Log P
-0.9117011
Molar Refractivity
94.5205
Polarizability
36.764275
Polar Surface Area
95.75
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