Molecule

ID:115580

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₂S
Molecular Mass
256.32464
Exact Mass
256.09939677
Charge
0
InChI
InChI=1S/C10H16N4O2S/c1-16-3-2-12-9(15)4-14-10(11)7-5-17-6-8(7)13-14/h2-6,11H2,1H3,(H,12,15)
InChIKey
WYRYMPQQYBQDGS-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)Cn1nc2c(c1N)CSC2
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)CC(=O)NCCOC
Calculated Properties
JChem
Acid pKa
14.91047
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0990504
LogD (pH = 7.4)
-1.098402
Log P
-1.0983937
Molar Refractivity
78.4376
Polarizability
25.455719
Polar Surface Area
82.17
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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