Molecule

ID:113510

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂S
Molecular Mass
256.27982
Exact Mass
256.03064851
Charge
0
InChI
InChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)
InChIKey
VSVBCUFEFFICAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
3.630302
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0978187
LogD (pH = 7.4)
-0.36824572
Log P
2.9640028
Molar Refractivity
76.9576
Polarizability
27.348145
Polar Surface Area
63.08
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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