Molecule

ID:36724

General Information
Structure
Molecular Formula
C₉H₁₃NO₃S₂
Molecular Mass
247.33442
Exact Mass
247.03368528
Charge
0
InChI
InChI=1S/C9H13NO3S2/c1-5(2)4-14-9-10-8(13)6(15-9)3-7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKey
VNGXVBLOSQRYJH-UHFFFAOYSA-N
Canonic Smiles
CC(CSC1=NC(=O)C(S1)CC(=O)O)C
Isomeric Smiles
S1C(C(=O)N=C1SCC(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.058239
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6040838
LogD (pH = 7.4)
-1.066986
Log P
2.0577376
Molar Refractivity
60.962
Polarizability
24.14739
Polar Surface Area
66.73
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