Molecule

ID:43731

General Information
Structure
Molecular Formula
C₁₂H₁₀N₂OS
Molecular Mass
230.2856
Exact Mass
230.05138395
Charge
0
InChI
InChI=1S/C12H10N2OS/c15-8-10-11(9-4-2-1-3-5-9)14-7-6-13-12(14)16-10/h1-5,8H,6-7H2
InChIKey
XAPZTWMVOIOGLX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc2=NCCn2c1c1ccccc1
Isomeric Smiles
c12=NCCn1c(c(s2)C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3137702
LogD (pH = 7.4)
1.374847
Log P
1.3756845
Molar Refractivity
67.1806
Polarizability
24.777811
Polar Surface Area
32.67
Rotatable Bonds
2
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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