Molecule
ID:12703
General Information
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-3-15(4-2)11(16)8-5-6-9-10(7-8)17-12(13)14-9/h5-7H,3-4H2,1-2H3,(H2,13,14)
InChIKey
XMXLVNVGGJBUPF-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1ccc2c(c1)sc(n2)N)CC
Isomeric Smiles
s1c(nc2c1cc(cc2)C(=O)N(CC)CC)N
Calculated Properties
JChem
Acid pKa
16.24246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9630164
LogD (pH = 7.4)
1.9801805
Log P
1.9804041
Molar Refractivity
69.6714
Polarizability
26.949541
Polar Surface Area
59.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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