Molecule

ID:115578

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c1-2-14-8(13)3-12-9(10)6-4-15-5-7(6)11-12/h2-5,10H2,1H3
InChIKey
WKBCOINVIMRHES-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1nc2c(c1N)CSC2
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.033909395
LogD (pH = 7.4)
0.03454231
Log P
0.034550384
Molar Refractivity
70.1929
Polarizability
22.46969
Polar Surface Area
70.14
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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