Molecule

ID:34753

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄S
Molecular Mass
298.35802
Exact Mass
298.09872807
Charge
0
InChI
InChI=1S/C13H18N2O4S/c1-3-18-12(16)10-8-5-6-15(13(17)19-4-2)7-9(8)20-11(10)14/h3-7,14H2,1-2H3
InChIKey
ZXVBJHACOKTQHG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(C1)sc(c2C(=O)OCC)N
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.46951
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4177608
LogD (pH = 7.4)
2.4177608
Log P
2.4177608
Molar Refractivity
76.0778
Polarizability
28.73375
Polar Surface Area
81.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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