Molecule

ID:124367

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c13-12-14-9-4-3-8(7-10(9)17-12)11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H2,13,14)
InChIKey
VZBQNKTUVDZSCW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)C(=O)N1CCCC1
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)N1CCCC1)cc2)N
Calculated Properties
JChem
Acid pKa
16.242428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6552038
LogD (pH = 7.4)
1.6723622
Log P
1.6725857
Molar Refractivity
67.7152
Polarizability
26.22379
Polar Surface Area
59.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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