Molecule

ID:115342

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂S
Molecular Mass
285.32104
Exact Mass
285.05719761
Charge
0
InChI
InChI=1S/C14H11N3O2S/c1-19-13(18)9-7-10(8-5-3-2-4-6-8)16-12-11(9)20-14(15)17-12/h2-7H,1H3,(H2,15,16,17)
InChIKey
AMQVFSSHASRAOO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(nc2c1sc(n2)N)c1ccccc1
Isomeric Smiles
n1c2c(c(cc(n2)c2ccccc2)C(=O)OC)sc1N
Calculated Properties
JChem
Acid pKa
15.892755
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1126776
LogD (pH = 7.4)
3.1126807
Log P
3.1126807
Molar Refractivity
77.5078
Polarizability
30.569065
Polar Surface Area
78.1
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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