Molecule

ID:36842

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-17-12(16)10-7-3-2-4-8(7)18-11(10)14-9(15)5-6-13/h2-5H2,1H3,(H,14,15)
InChIKey
ZYISILSUBMTRLA-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
Isomeric Smiles
c1(c(c2c(CCC2)s1)C(=O)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.046427
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9011617
LogD (pH = 7.4)
2.9002428
Log P
2.9011734
Molar Refractivity
67.3547
Polarizability
24.75121
Polar Surface Area
79.19
Rotatable Bonds
4
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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