Molecule

ID:86639

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O₂S
Molecular Mass
281.71812
Exact Mass
281.00257519
Charge
0
InChI
InChI=1S/C11H8ClN3O2S/c1-2-17-10(16)7(6-13)5-8-9(12)14-11-15(8)3-4-18-11/h3-5H,2H2,1H3
InChIKey
ZFKFCPJDZOKTGP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1c(Cl)nc2n1ccs2)/C#N
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=C(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7721293
LogD (pH = 7.4)
2.7721992
Log P
2.7722
Molar Refractivity
80.8292
Polarizability
25.562798
Polar Surface Area
67.39
Rotatable Bonds
4
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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