Molecule

ID:17814

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₄S
Molecular Mass
287.33538
Exact Mass
287.09397704
Charge
0
InChI
InChI=1S/C11H17N3O4S/c1-8-10(6-12-13(8)2)19(17,18)14-5-3-4-9(7-14)11(15)16/h6,9H,3-5,7H2,1-2H3,(H,15,16)
InChIKey
SMRWURIGMCNZQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1cnn(c1C)C
Isomeric Smiles
c1(S(=O)(=O)N2CC(CCC2)C(=O)O)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
3.5171595
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0938125
LogD (pH = 7.4)
-3.4876604
Log P
-0.116931796
Molar Refractivity
80.2903
Polarizability
26.943682
Polar Surface Area
92.5
Rotatable Bonds
2
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