Molecule

ID:116148

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₂S
Molecular Mass
213.25684
Exact Mass
213.05719761
Charge
0
InChI
InChI=1S/C8H11N3O2S/c1-13-8(12)11-7-10-5-2-3-9-4-6(5)14-7/h9H,2-4H2,1H3,(H,10,11,12)
InChIKey
SJBWKAHOQZMJSS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)OC
Calculated Properties
JChem
Acid pKa
12.12089
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5582495
LogD (pH = 7.4)
0.17613
Log P
0.93379027
Molar Refractivity
52.9902
Polarizability
20.033133
Polar Surface Area
63.25
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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