Molecule

ID:27794

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃OS
Molecular Mass
223.29472
Exact Mass
223.07793305
Charge
0
InChI
InChI=1S/C10H13N3OS/c1-3-5-13-9(11-12-10(13)15)8-4-6-14-7(8)2/h4,6H,3,5H2,1-2H3,(H,12,15)
InChIKey
ZFBAFHPNZIQWDY-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1ccoc1C
Isomeric Smiles
c1(n(c(nn1)S)CCC)c1c(occ1)C
Calculated Properties
JChem
Acid pKa
7.728494
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1368666
LogD (pH = 7.4)
1.9798093
Log P
2.1393647
Molar Refractivity
73.6461
Polarizability
23.684061
Polar Surface Area
43.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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