Molecule

ID:117436

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂S
Molecular Mass
225.26754
Exact Mass
225.05719761
Charge
0
InChI
InChI=1S/C9H11N3O2S/c13-7(10-5-1-2-5)3-6-4-8(14)12-9(15)11-6/h4-5H,1-3H2,(H,10,13)(H2,11,12,14,15)
InChIKey
PSDMDIUBXQPTFZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1nc(S)[nH]c(=O)c1)NC1CC1
Isomeric Smiles
[nH]1c(nc(cc1=O)CC(=O)NC1CC1)S
Calculated Properties
JChem
Acid pKa
6.6673455
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.10607446
LogD (pH = 7.4)
-0.74338895
Log P
-0.07961373
Molar Refractivity
58.4026
Polarizability
21.903593
Polar Surface Area
70.56
Rotatable Bonds
3
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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