Molecule

ID:113182

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-5-4-8-13(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15)
InChIKey
JKVDTLWEIJKWGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
1.74
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.26
LogD (pH = 7.4)
-1.93
LogD (pH = 5.5)
-0.30
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
66
Polarizability
26.75
Acid pKa
3.95
Lipinski's Rule of Five
true
LOG S
-2.20
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