Molecule

ID:40084

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₄S
Molecular Mass
322.37942
Exact Mass
322.09872807
Charge
0
InChI
InChI=1S/C15H18N2O4S/c18-15(19)14(17-5-7-22(20,21)8-6-17)9-11-10-16-13-4-2-1-3-12(11)13/h1-4,10,14,16H,5-9H2,(H,18,19)
InChIKey
OHCJVAIZNSEZTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1CCS(=O)(=O)CC1)Cc1c[nH]c2c1cccc2
Isomeric Smiles
S1(=O)(=O)CCN(C(Cc2c[nH]c3c2cccc3)C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
1.3076634
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9826617
LogD (pH = 7.4)
-2.529536
Log P
-0.31835815
Molar Refractivity
81.8739
Polarizability
33.907948
Polar Surface Area
90.47
Rotatable Bonds
4
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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