Molecule
ID:123804
General Information
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-7-8(2)17-12(14-7)15-11(16)9-4-3-5-10(13)6-9/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKey
MQKCITJGCXSCFW-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)Nc1sc(c(n1)C)C
Isomeric Smiles
c1(nc(c(s1)C)C)NC(=O)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
9.816672
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3551748
LogD (pH = 7.4)
2.3548844
Log P
2.3564785
Molar Refractivity
70.6214
Polarizability
25.397903
Polar Surface Area
68.01
Rotatable Bonds
2
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
No Data Available
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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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