Molecule

ID:39771

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O₂S
Molecular Mass
283.734
Exact Mass
283.01822526
Charge
0
InChI
InChI=1S/C11H10ClN3O2S/c12-11-14-5-9(18-11)6-17-8-3-1-7(2-4-8)10(13)15-16/h1-5,16H,6H2,(H2,13,15)
InChIKey
LNGIDUBXBHNRQE-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)OCc1cnc(s1)Cl)\N
Isomeric Smiles
c1(ncc(s1)COc1ccc(/C(=N/O)/N)cc1)Cl
Calculated Properties
JChem
Acid pKa
9.282575
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9325652
LogD (pH = 7.4)
2.1508915
Log P
2.162581
Molar Refractivity
70.1744
Polarizability
26.683298
Polar Surface Area
80.73
Rotatable Bonds
4
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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