Molecule

ID:27853

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-3-15-9-7-5-4-6-8(9)10-12-13-11(16)14(10)2/h4-7H,3H2,1-2H3,(H,13,16)
InChIKey
BKLGQMGJSHHOCE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nnc(n1C)S
Isomeric Smiles
c1(n(c(nn1)S)C)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
7.932407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1177835
LogD (pH = 7.4)
2.0123518
Log P
2.1193643
Molar Refractivity
77.9222
Polarizability
25.72125
Polar Surface Area
39.94
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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