Molecule

ID:80911

General Information
Structure
Molecular Formula
C₈H₁₃N₃O₂S
Molecular Mass
215.27272
Exact Mass
215.07284767
Charge
0
InChI
InChI=1S/C8H13N3O2S/c1-13-4-2-3-11-8(14)6(5-9)7(10)12/h11,14H,2-4H2,1H3,(H2,10,12)
InChIKey
MZNZEQXMPCASGN-UHFFFAOYSA-N
Canonic Smiles
COCCCN/C(=C(\C(=O)N)/C#N)/S
Isomeric Smiles
N#C/C(=C(\S)/NCCCOC)/C(=O)N
Calculated Properties
JChem
Acid pKa
7.0392017
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.46401182
LogD (pH = 7.4)
-0.90251285
Log P
-0.45256954
Molar Refractivity
65.8914
Polarizability
21.238003
Polar Surface Area
88.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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