Molecule

ID:36829

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₃S
Molecular Mass
300.33238
Exact Mass
300.05686325
Charge
0
InChI
InChI=1S/C15H12N2O3S/c1-20-15(19)13-11(10-5-3-2-4-6-10)9-21-14(13)17-12(18)7-8-16/h2-6,9H,7H2,1H3,(H,17,18)
InChIKey
ZFHPMGZUQRNJEW-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccccc1
Isomeric Smiles
c1(c(csc1NC(=O)CC#N)c1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.927344
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4082584
LogD (pH = 7.4)
3.4070501
Log P
3.4082737
Molar Refractivity
79.6716
Polarizability
30.94711
Polar Surface Area
79.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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