Molecule

ID:115538

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-3-5-4(2)8-7(11)9-6(5)10/h3H2,1-2H3,(H2,8,9,10,11)
InChIKey
UMBJMJGRRXHYBN-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(S)[nH]c(=O)c1CC
Isomeric Smiles
[nH]1c(=O)c(c(nc1S)C)CC
Calculated Properties
JChem
Acid pKa
6.79561
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.500148
LogD (pH = 7.4)
0.92955214
Log P
1.5200193
Molar Refractivity
47.3952
Polarizability
17.68473
Polar Surface Area
41.46
Rotatable Bonds
1
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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