Molecule

ID:41217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃OS
Molecular Mass
279.7453
Exact Mass
279.02331064
Charge
0
InChI
InChI=1S/C12H10ClN3OS/c13-8-3-5-9(6-4-8)18-12-10(11(14)16-17)2-1-7-15-12/h1-7,17H,(H2,14,16)
InChIKey
IQHQZPHPAOPOJO-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccnc1Sc1ccc(cc1)Cl)\N
Isomeric Smiles
c1(c(/C(=N/O)/N)cccn1)Sc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
10.083237
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0589502
LogD (pH = 7.4)
3.0592
Log P
3.0601118
Molar Refractivity
74.7257
Polarizability
28.333641
Polar Surface Area
71.5
Rotatable Bonds
3
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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