Molecule
ID:40521
General Information
Molecular Formula
C₁₁H₈N₂OS
Molecular Mass
216.25902
Exact Mass
216.03573389
Charge
0
InChI
InChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2
InChIKey
OEPSCFGAQZUCOE-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1sccc1n1cccc1
Isomeric Smiles
c1(c(n2cccc2)ccs1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.215422
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3898
LogD (pH = 7.4)
1.3897934
Log P
1.3898
Molar Refractivity
68.4265
Polarizability
22.386715
Polar Surface Area
45.79
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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