Molecule

ID:117515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)7-10-2-1-5-18-10/h1-6,8H,7H2,(H,16,17)
InChIKey
VQHLDOQOQOBBBX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2Cc1cccs1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)Cc1sccc1
Calculated Properties
JChem
Acid pKa
2.3248293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4940419
LogD (pH = 7.4)
0.15090664
Log P
1.6506546
Molar Refractivity
68.6239
Polarizability
26.977432
Polar Surface Area
55.12
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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