Molecule

ID:36915

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c1-4-17-12(16)10-7(2)8(3)18-11(10)14-9(15)5-6-13/h4-5H2,1-3H3,(H,14,15)
InChIKey
LYRZSPUDELNYMY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C
Isomeric Smiles
c1(c(c(c(C)s1)C)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.484458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2766898
LogD (pH = 7.4)
3.2428453
Log P
3.2771385
Molar Refractivity
69.3815
Polarizability
25.457779
Polar Surface Area
79.19
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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