Molecule

ID:101114

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c15-8-12-9-1-2-10(11-7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
InChIKey
VLZWMPRZGPULIU-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(nc1)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)ncc(N=C=S)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2070382
LogD (pH = 7.4)
2.2606678
Log P
2.2613995
Molar Refractivity
64.7806
Polarizability
23.594217
Polar Surface Area
37.72
Rotatable Bonds
2
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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