Molecule

ID:78626

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₃S
Molecular Mass
315.34702
Exact Mass
315.06776229
Charge
0
InChI
InChI=1S/C15H13N3O3S/c1-3-21-15(19)12-8-11(9-16)10(2)17-14(12)22-13-6-4-5-7-18(13)20/h4-8H,3H2,1-2H3
InChIKey
ZLJYKZFFYWACAT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1Sc1cccc[n+]1[O-])C
Isomeric Smiles
[n+]1(c(cccc1)Sc1nc(c(cc1C(=O)OCC)C#N)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.01558
LogD (pH = 7.4)
2.0155802
Log P
2.0155802
Molar Refractivity
84.7401
Polarizability
31.557486
Polar Surface Area
88.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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