Molecule

ID:122644

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂S
Molecular Mass
303.37938
Exact Mass
303.1041478
Charge
0
InChI
InChI=1S/C15H17N3O2S/c1-20-8-4-7-18-9-11(19)13(14(18)16)15-17-10-5-2-3-6-12(10)21-15/h2-3,5-6H,4,7-9,16H2,1H3
InChIKey
ONFGHVYXJJXFDV-UHFFFAOYSA-N
Canonic Smiles
COCCCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
Isomeric Smiles
C1(=C(N(CC1=O)CCCOC)N)c1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.81336
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2002797
LogD (pH = 7.4)
-0.42926797
Log P
1.9916803
Molar Refractivity
91.8328
Polarizability
32.497818
Polar Surface Area
68.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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