Molecule

ID:118891

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S₂
Molecular Mass
290.3607
Exact Mass
290.01836957
Charge
0
InChI
InChI=1S/C13H10N2O2S2/c1-2-5-15-12(16)10-8(9-4-3-6-17-9)7-19-11(10)14-13(15)18/h2-4,6-7H,1,5H2,(H,14,18)
InChIKey
PCHZXOFZULITOI-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nc2c(c1=O)c(cs2)c1ccco1
Isomeric Smiles
c12c(nc(n(c1=O)CC=C)S)scc2c1occc1
Calculated Properties
JChem
Acid pKa
6.2400584
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3026664
LogD (pH = 7.4)
2.490016
Log P
3.3691878
Molar Refractivity
78.5104
Polarizability
29.866138
Polar Surface Area
45.81
Rotatable Bonds
3
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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