Molecule

ID:90253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂S
Molecular Mass
188.24892
Exact Mass
188.04081927
Charge
0
InChI
InChI=1S/C10H8N2S/c11-10(13)9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H2,11,13)
InChIKey
DPEOEFCQYUIPSI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1cccc2c1ccnc2
Isomeric Smiles
n1cc2cccc(c2cc1)C(=S)N
Calculated Properties
JChem
Acid pKa
12.906015
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4401963
LogD (pH = 7.4)
1.484952
Log P
1.48556
Molar Refractivity
57.4206
Polarizability
23.241117
Polar Surface Area
38.91
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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