Molecule

ID:115634

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃S
Molecular Mass
268.33204
Exact Mass
268.08816338
Charge
0
InChI
InChI=1S/C12H16N2O3S/c15-11(16)9-3-5-14(6-4-9)12(17)13-8-10-2-1-7-18-10/h1-2,7,9H,3-6,8H2,(H,13,17)(H,15,16)
InChIKey
VEACAORLQMQLKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)NCc1cccs1
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)NCc1sccc1
Calculated Properties
JChem
Acid pKa
4.74814
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19572155
LogD (pH = 7.4)
-1.5811092
Log P
1.0176594
Molar Refractivity
67.7171
Polarizability
25.93821
Polar Surface Area
69.64
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