Molecule

ID:58394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₂S
Molecular Mass
274.2984
Exact Mass
274.05244658
Charge
0
InChI
InChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)
InChIKey
YHYSWWVEIHWRHQ-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2n[nH]c(n2)S)C(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C2=O)CCc1n[nH]c(n1)S
Calculated Properties
JChem
Acid pKa
7.0068088
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5610456
LogD (pH = 7.4)
1.0670794
Log P
1.5739245
Molar Refractivity
73.3788
Polarizability
26.466919
Polar Surface Area
78.95
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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