Molecule
ID:113343
General Information
Molecular Formula
C₅H₁₁N₃OS
Molecular Mass
161.22534
Exact Mass
161.06228299
Charge
0
InChI
InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)
InChIKey
NATVVRFRJHJKDJ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CNC(=S)NC1
Isomeric Smiles
C1(=S)NCN(CN1)CCO
Calculated Properties
JChem
Acid pKa
11.664415
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-0.6536907
LogD (pH = 7.4)
-0.64947695
Log P
-0.6493927
Molar Refractivity
42.8883
Polarizability
17.072123
Polar Surface Area
47.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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