Molecule

ID:122338

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₂O₃S
Molecular Mass
286.3058
Exact Mass
286.04121319
Charge
0
InChI
InChI=1S/C14H10N2O3S/c17-12(18)7-16-8-15-13-10(14(16)19)6-11(20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
InChIKey
CPBYPPJIQRNDEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)cc(s2)c1ccccc1
Isomeric Smiles
c12c(ncn(c1=O)CC(=O)O)sc(c2)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6682892
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.18524425
LogD (pH = 7.4)
-1.3020216
Log P
2.0167706
Molar Refractivity
75.0667
Polarizability
28.827778
Polar Surface Area
69.97
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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