Molecule

ID:27889

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16)7-8-3-5-9(15-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,16)
InChIKey
VPQOSXJAFUFENW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)Cc1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
7.591529
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6915797
LogD (pH = 7.4)
1.4897974
Log P
1.6951907
Molar Refractivity
67.2346
Polarizability
24.964958
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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