Molecule

ID:40375

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-4-5(2-3-11)6(12)10(9-4)7(8)13/h9,11H,2-3H2,1H3,(H2,8,13)
InChIKey
DRKWENSNGWTOBC-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)C(=S)N
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCO)C(=S)N
Calculated Properties
JChem
Acid pKa
6.253595
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7223803
LogD (pH = 7.4)
-1.5689633
Log P
-0.6563839
Molar Refractivity
64.581
Polarizability
20.227463
Polar Surface Area
78.59
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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