Molecule

ID:43524

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂S
Molecular Mass
188.24892
Exact Mass
188.04081927
Charge
0
InChI
InChI=1S/C10H8N2S/c11-10-12-9-7-4-2-1-3-6(7)5-8(9)13-10/h1-4H,5H2,(H2,11,12)
InChIKey
XXHWFLFMSNXBLK-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c1c(C2)cccc1
Isomeric Smiles
c12c(sc(n1)N)Cc1c2cccc1
Calculated Properties
JChem
Acid pKa
9.49675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.770008
LogD (pH = 7.4)
2.7679436
Log P
2.771426
Molar Refractivity
53.8216
Polarizability
21.217552
Polar Surface Area
38.91
Rotatable Bonds
0
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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