Molecule

ID:13965

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-5-10-11-8(15-5)9-6(12)3-2-4-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
InChIKey
XNNFCSWDIJEHEE-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)NC(=O)CCCC(=O)O
Isomeric Smiles
c1(nnc(s1)C)NC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5828524
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8495464
LogD (pH = 7.4)
-3.286698
Log P
0.06274842
Molar Refractivity
55.6605
Polarizability
20.163927
Polar Surface Area
92.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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