Molecule

ID:82151

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃S
Molecular Mass
318.39072
Exact Mass
318.10381345
Charge
0
InChI
InChI=1S/C16H18N2O3S/c1-4-21-15(20)13-11(2)17(3)16(22)18(10-19)14(13)12-8-6-5-7-9-12/h5-10,14H,4H2,1-3H3
InChIKey
HPBGZCZNTUFZKQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)N(C)C(=S)N(C1c1ccccc1)C=O
Isomeric Smiles
N1(C(=S)N(C)C(=C(C1c1ccccc1)C(=O)OCC)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2937577
LogD (pH = 7.4)
2.2937577
Log P
2.2937577
Molar Refractivity
89.3969
Polarizability
34.320545
Polar Surface Area
49.85
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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