Molecule

ID:79813

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₃S
Molecular Mass
304.36414
Exact Mass
304.08816338
Charge
0
InChI
InChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
InChIKey
XVXOSLFEAXZVPB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)NC(=S)N(C1c1ccccc1)C=O
Isomeric Smiles
N1(C(=S)NC(=C(C1c1ccccc1)C(=O)OCC)C)C=O
Calculated Properties
JChem
Acid pKa
14.156938
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0700815
LogD (pH = 7.4)
2.0700815
Log P
2.0700815
Molar Refractivity
84.5002
Polarizability
32.479847
Polar Surface Area
58.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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