Molecule

ID:27779

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-6(2)12-8(10-11-9(12)14)7-4-3-5-13-7/h3-6H,1-2H3,(H,11,14)
InChIKey
AXBDLAPZXGIMID-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(S)nnc1c1ccco1)C
Isomeric Smiles
n1(c(nnc1S)c1occc1)C(C)C
Calculated Properties
JChem
Acid pKa
7.6555443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7509383
LogD (pH = 7.4)
1.5710125
Log P
1.7538573
Molar Refractivity
68.2687
Polarizability
21.929266
Polar Surface Area
43.85
Rotatable Bonds
2
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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