Molecule

ID:81457

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₄O₂S
Molecular Mass
286.73794
Exact Mass
286.02912429
Charge
0
InChI
InChI=1S/C10H11ClN4O2S/c1-6(13-14-10(18)12-2)8-5-7(15(16)17)3-4-9(8)11/h3-5H,1-2H3,(H2,12,14,18)
InChIKey
AJLXMMKUWOHNOQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(/C(=N/NC(=S)NC)/C)c(cc1)Cl
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C(=N/NC(=S)NC)/C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.322225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2781236
LogD (pH = 7.4)
2.2780805
Log P
2.2781343
Molar Refractivity
75.0776
Polarizability
27.915958
Polar Surface Area
82.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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