Molecule

ID:33932

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₄S
Molecular Mass
332.37424
Exact Mass
332.083078
Charge
0
InChI
InChI=1S/C14H14N2S.C2H2O4/c1-3-11(13-6-7-16-14(13)5-1)9-15-10-12-4-2-8-17-12;3-1(4)2(5)6/h1-8,15-16H,9-10H2;(H,3,4)(H,5,6)
InChIKey
PJTILDBVRSEONT-UHFFFAOYSA-N
Canonic Smiles
N(Cc1cccc2c1cc[nH]2)Cc1cccs1.OC(=O)C(=O)O
Isomeric Smiles
c12c([nH]cc1)cccc2CNCc1sccc1.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
16.341257
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.24511391
LogD (pH = 7.4)
1.7393439
Log P
3.2677112
Molar Refractivity
71.895
Polarizability
29.035198
Polar Surface Area
27.82
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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