Molecule

ID:14152

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₂S
Molecular Mass
242.29806
Exact Mass
242.08374671
Charge
0
InChI
InChI=1S/C9H14N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
InChIKey
SNLAUQZZWULDIQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnnn1C1CCCCC1
Isomeric Smiles
n1(c(nnn1)SCC(=O)O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.6715705
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19517237
LogD (pH = 7.4)
-1.6856061
Log P
1.6310987
Molar Refractivity
73.0132
Polarizability
23.01996
Polar Surface Area
80.9
Rotatable Bonds
4
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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