Molecule

ID:28138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S
Molecular Mass
264.34334
Exact Mass
264.09324876
Charge
0
InChI
InChI=1S/C13H16N2O2S/c1-9(2)15-11-6-4-3-5-10(11)14-13(15)18-8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKey
JUTALSFGQMPUPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c(n1C(C)C)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C)C)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.699368
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0469522
LogD (pH = 7.4)
0.31483063
Log P
2.6682427
Molar Refractivity
72.098
Polarizability
29.18663
Polar Surface Area
55.12
Rotatable Bonds
5
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