Molecule

ID:10063

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂OS
Molecular Mass
204.24832
Exact Mass
204.03573389
Charge
0
InChI
InChI=1S/C10H8N2OS/c13-6-7-5-12-8-3-1-2-4-9(8)14-10(12)11-7/h1-5,13H,6H2
InChIKey
CKPKCVPIDQOXIW-UHFFFAOYSA-N
Canonic Smiles
OCc1cn2c(n1)sc1c2cccc1
Isomeric Smiles
c12c(n3c(s1)nc(c3)CO)cccc2
Calculated Properties
JChem
Acid pKa
14.097984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3242315
LogD (pH = 7.4)
1.3278536
Log P
1.3279
Molar Refractivity
65.9179
Polarizability
21.934484
Polar Surface Area
37.53
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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