Molecule

ID:39761

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-3-11-7-8-4-6(5-10)9(7)2/h4-5H,3H2,1-2H3
InChIKey
JKAYYYSBZJAEII-UHFFFAOYSA-N
Canonic Smiles
Cn1c(SCC)ncc1C=O
Isomeric Smiles
c1(n(c(cn1)C=O)C)SCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2702376
LogD (pH = 7.4)
1.2763735
Log P
1.2764524
Molar Refractivity
47.401
Polarizability
17.56574
Polar Surface Area
34.89
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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