Molecule

ID:42632

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₅S
Molecular Mass
307.32172
Exact Mass
307.05144352
Charge
0
InChI
InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChIKey
VNZRUVRYEKLZAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(n1cc(cc1)C(=O)CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.1112192
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.995209
LogD (pH = 7.4)
-2.0947871
Log P
1.3650142
Molar Refractivity
75.1332
Polarizability
29.768362
Polar Surface Area
93.44
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