Molecule

ID:58065

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-4(2)5-3-6(10)9-7(11)8-5/h3-4H,1-2H3,(H2,8,9,10,11)
InChIKey
ZLFICLXWPLFISK-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)S)C(C)C
Isomeric Smiles
n1c(nc(cc1O)C(C)C)S
Calculated Properties
JChem
Acid pKa
9.164731
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.487421
LogD (pH = 7.4)
2.4803908
Log P
2.487513
Molar Refractivity
46.7654
Polarizability
17.674345
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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