Molecule

ID:79204

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₂S
Molecular Mass
253.28094
Exact Mass
253.06334562
Charge
0
InChI
InChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3
InChIKey
GULODKWZYHQFFL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1N)nc(n2)SC
Isomeric Smiles
n12c(nc(n1)SC)ncc(c2N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7902056
LogD (pH = 7.4)
1.7902057
Log P
1.7902057
Molar Refractivity
77.0374
Polarizability
23.949032
Polar Surface Area
95.4
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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