Molecule

ID:5318

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
InChIKey
HRYKZAKEAVZGJD-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2CCSCc2c(=O)[nH]1
Isomeric Smiles
Cc1nc2CCSCc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.50985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12602086
LogD (pH = 7.4)
-0.12603451
Log P
-0.12600443
Molar Refractivity
50.1772
Polarizability
18.778036
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.33
LOG S
-1.88
Solubility (Water)
2.39e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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