Molecule

ID:80735

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-5-7-3-6(4-11)12-8(7)10(2)9-5/h3,11H,4H2,1-2H3
InChIKey
RRJNXBJUHRCXDW-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)n(nc2C)C
Isomeric Smiles
n1c(c2c(n1C)sc(c2)CO)C
Calculated Properties
JChem
Acid pKa
14.178343
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0521277
LogD (pH = 7.4)
1.0521882
Log P
1.052189
Molar Refractivity
58.5109
Polarizability
18.632132
Polar Surface Area
38.05
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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