Molecule

ID:26329

General Information
Structure
Molecular Formula
C₁₅H₁₆N₂O₄S
Molecular Mass
320.36354
Exact Mass
320.083078
Charge
0
InChI
InChI=1S/C15H16N2O4S/c1-8-11(15(19)21-3)13(16)22-12(8)14(18)17-9-4-6-10(20-2)7-5-9/h4-7H,16H2,1-3H3,(H,17,18)
InChIKey
DDSJZHGBTOXMHU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1sc(c(c1C)C(=O)OC)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1ccc(cc1)OC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.513675
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3243086
LogD (pH = 7.4)
3.3242774
Log P
3.324309
Molar Refractivity
85.8714
Polarizability
31.527378
Polar Surface Area
90.65
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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