Molecule

ID:12335

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅S
Molecular Mass
326.36812
Exact Mass
326.09364269
Charge
0
InChI
InChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKey
WMNHIJYUHUMZIH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N(C)C
Isomeric Smiles
C(=O)(CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)N(C)C)O
Calculated Properties
JChem
Acid pKa
3.4506311
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0459268
LogD (pH = 7.4)
-3.396394
Log P
-0.0068435934
Molar Refractivity
80.1911
Polarizability
31.429539
Polar Surface Area
94.99
Rotatable Bonds
4
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