Molecule

ID:13003

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c15-9(16)5-14-6-13-11-10(12(14)17)7-3-1-2-4-8(7)18-11/h6H,1-5H2,(H,15,16)
InChIKey
ZJVVYGRQUQXPDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)c1CCCCc1s2
Isomeric Smiles
c12c3c(sc1ncn(c2=O)CC(=O)O)CCCC3
Calculated Properties
JChem
Acid pKa
3.7470837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.20079473
LogD (pH = 7.4)
-1.3298451
Log P
1.9575328
Molar Refractivity
67.5667
Polarizability
24.476187
Polar Surface Area
69.97
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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