Molecule

ID:76050

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c16-7-9-1-4-15(5-2-9)12-11-10(3-6-17-11)13-8-14-12/h3,6-9H,1-2,4-5H2
InChIKey
YGMBYHWGCCTCNN-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCN(CC1)c1ncnc2c1scc2
Isomeric Smiles
s1c2c(ncnc2N2CCC(CC2)C=O)cc1
Calculated Properties
JChem
Acid pKa
14.755817
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.921145
LogD (pH = 7.4)
1.9285116
Log P
1.9286064
Molar Refractivity
67.889
Polarizability
26.245049
Polar Surface Area
46.09
Rotatable Bonds
2
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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