Molecule

ID:30660

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
HVCBPPBNKIVVIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N1CCCC1
Calculated Properties
Provided by Enamine
CLogP
2.09
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.60
LogD (pH = 7.4)
-1.88
LogD (pH = 5.5)
-0.97
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
67
Polarizability
27.00
Acid pKa
2.88
Lipinski's Rule of Five
true
LOG S
-2.75
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