Molecule

ID:4210

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₃S
Molecular Mass
244.31064
Exact Mass
244.08816338
Charge
0
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1
InChIKey
YBJHBAHKTGYVGT-OOZYFLPDSA-N
Canonic Smiles
OC(=O)CCCC[C@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
C(=O)(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12
Calculated Properties
JChem
Acid pKa
4.4043164
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.8081781
LogD (pH = 7.4)
-2.5652478
Log P
0.31942365
Molar Refractivity
60.0509
Polarizability
23.706692
Polar Surface Area
78.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.17
LOG S
-2.3
Solubility (Water)
1.22e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation