Molecule

ID:14703

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-5(7(13)14)2-3-6(12)10-8-11-9-4-15-8/h4-5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
WFQWOEQIDCFCFG-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CCC(=O)Nc1nncs1
Isomeric Smiles
c1(NC(=O)CCC(C(=O)O)C)nncs1
Calculated Properties
JChem
Acid pKa
3.6331892
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3807318
LogD (pH = 7.4)
-2.8489895
Log P
0.48266995
Molar Refractivity
55.7943
Polarizability
20.238161
Polar Surface Area
92.18
Rotatable Bonds
5
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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