Molecule

ID:54528

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₄S
Molecular Mass
331.34642
Exact Mass
331.06267691
Charge
0
InChI
InChI=1S/C15H13N3O4S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-13(15(19)22-2)16-9-17-14(12)18/h3-9H,1-2H3
InChIKey
NENJLLIGIYJWLO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncnc2c1ccn2S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
n1cnc2c(c1C(=O)OC)ccn2S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.0938063
LogD (pH = 7.4)
2.147354
Log P
2.1480823
Molar Refractivity
83.4762
Polarizability
33.0527
Polar Surface Area
91.15
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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