Molecule

ID:114509

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c15-11-6-5-9(10-3-2-8-18-10)13-14(11)7-1-4-12(16)17/h2-3,5-6,8H,1,4,7H2,(H,16,17)
InChIKey
BZZAAVRIQJXQTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(ccc1=O)c1cccs1
Isomeric Smiles
n1n(c(=O)ccc1c1sccc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3866634
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3561952
LogD (pH = 7.4)
-1.3981506
Log P
1.5000973
Molar Refractivity
68.029
Polarizability
25.279467
Polar Surface Area
69.97
Rotatable Bonds
5
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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