Molecule

ID:36902

General Information
Structure
Molecular Formula
C₁₂H₁₂N₄O₂S
Molecular Mass
276.31428
Exact Mass
276.06809664
Charge
0
InChI
InChI=1S/C12H12N4O2S/c1-7-8(6-14)11(15-9(17)4-5-13)19-10(7)12(18)16(2)3/h4H2,1-3H3,(H,15,17)
InChIKey
RPYIJKCWDWKRML-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(C)C
Isomeric Smiles
c1(c(c(c(NC(=O)CC#N)s1)C#N)C)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
9.957811
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9075064
LogD (pH = 7.4)
0.9063792
Log P
0.90752083
Molar Refractivity
71.9288
Polarizability
25.817553
Polar Surface Area
96.99
Rotatable Bonds
3
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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