Molecule

ID:89327

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃OS
Molecular Mass
267.7346
Exact Mass
267.02331064
Charge
0
InChI
InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)
InChIKey
VVOXTERFTAJMAA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
Isomeric Smiles
n1c(sc(c1)C(=O)Nc1c(cccc1Cl)C)N
Calculated Properties
JChem
Acid pKa
11.258179
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8273766
LogD (pH = 7.4)
2.8290732
Log P
2.8291528
Molar Refractivity
70.6037
Polarizability
25.581882
Polar Surface Area
68.01
Rotatable Bonds
2
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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