Molecule

ID:61124

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃OS
Molecular Mass
201.2892
Exact Mass
201.09358312
Charge
0
InChI
InChI=1S/C8H15N3OS/c13-8-9-5-11(6-10-8)4-7-2-1-3-12-7/h7H,1-6H2,(H2,9,10,13)
InChIKey
NMVIOBJVCIYPQZ-UHFFFAOYSA-N
Canonic Smiles
SC1=NCN(CN1)CC1CCCO1
Isomeric Smiles
N1=C(NCN(C1)CC1OCCC1)S
Calculated Properties
JChem
Acid pKa
7.295057
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.46914983
LogD (pH = 7.4)
0.9214864
Log P
1.0536578
Molar Refractivity
53.5085
Polarizability
21.186352
Polar Surface Area
36.86
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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