Molecule

ID:27778

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h3-4,6H,2,5H2,1H3,(H,11,14)
InChIKey
SXEBSEVWCFKQBJ-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1ccco1
Isomeric Smiles
n1(c(nnc1S)c1occc1)CCC
Calculated Properties
JChem
Acid pKa
7.6583605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8569041
LogD (pH = 7.4)
1.6779059
Log P
1.8598046
Molar Refractivity
68.3739
Polarizability
21.929308
Polar Surface Area
43.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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