Molecule

ID:13940

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂OS
Molecular Mass
204.24832
Exact Mass
204.03573389
Charge
0
InChI
InChI=1S/C10H8N2OS/c11-10-12-9-6-3-1-2-4-7(6)13-5-8(9)14-10/h1-4H,5H2,(H2,11,12)
InChIKey
NVHFPWSBQGIUJA-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c1ccccc1OC2
Isomeric Smiles
c12c3c(OCc1sc(n2)N)cccc3
Calculated Properties
JChem
Acid pKa
16.415237
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2424328
LogD (pH = 7.4)
2.2463832
Log P
2.2464337
Molar Refractivity
55.0062
Polarizability
21.970127
Polar Surface Area
48.14
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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