Molecule

ID:28370

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₆O₂S
Molecular Mass
254.269
Exact Mass
254.05859459
Charge
0
InChI
InChI=1S/C8H10N6O2S/c1-16-7(15)6-2-3-13(12-6)5-17-8-11-10-4-14(8)9/h2-4H,5,9H2,1H3
InChIKey
PGHXAGDUDQAEPA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccn(n1)CSc1nncn1N
Isomeric Smiles
c1(n(cnn1)N)SCn1nc(cc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6945986
LogD (pH = 7.4)
-0.6945431
Log P
-0.6945424
Molar Refractivity
77.1456
Polarizability
23.303097
Polar Surface Area
100.85
Rotatable Bonds
5
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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