Molecule

ID:28004

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-8(10-12-13-11(16)14(10)2)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,16)
InChIKey
OBQMSUPVWZLDOP-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(n1C)S)Oc1ccccc1
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccccc1)C)C
Calculated Properties
JChem
Acid pKa
7.6925855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.101496
LogD (pH = 7.4)
1.9334849
Log P
2.1041899
Molar Refractivity
66.5055
Polarizability
25.04502
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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