Molecule

ID:36492

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-14(2)5-6-16(13(19)15-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)
InChIKey
CREQNVMCPRDPDT-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc2c(c1)OCCO2
Isomeric Smiles
C1(=NC(C=CN1c1cc2c(OCCO2)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.6876984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8576906
LogD (pH = 7.4)
2.35881
Log P
2.9104037
Molar Refractivity
78.2714
Polarizability
29.65821
Polar Surface Area
34.06
Rotatable Bonds
1
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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