Molecule

ID:14397

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
InChIKey
UBRCBHVOYDSGKZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)c1nc2c(s1)cccc2)O
Isomeric Smiles
c1(c2c(ccc(c2)N)O)nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
9.172265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9389026
LogD (pH = 7.4)
2.9972632
Log P
3.0057507
Molar Refractivity
78.9116
Polarizability
27.66767
Polar Surface Area
59.14
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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