Molecule

ID:37456

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂S
Molecular Mass
213.25684
Exact Mass
213.05719761
Charge
0
InChI
InChI=1S/C8H11N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-3,6-7,10H,4H2,1H3,(H,12,13)
InChIKey
URGOHJSFVQDBFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1cnn(c1)C
Isomeric Smiles
N1C(CSC1c1cnn(c1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5102034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1051838
LogD (pH = 7.4)
-2.944289
Log P
-2.0622594
Molar Refractivity
64.1748
Polarizability
20.701864
Polar Surface Area
67.15
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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