Molecule

ID:11278

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃S
Molecular Mass
215.22966
Exact Mass
215.03646216
Charge
0
InChI
InChI=1S/C7H9N3O3S/c11-5(2-1-3-6(12)13)9-7-10-8-4-14-7/h4H,1-3H2,(H,12,13)(H,9,10,11)
InChIKey
KQBDWVKXBXRZIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)Nc1nncs1
Isomeric Smiles
n1nc(sc1)NC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.519015
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0337975
LogD (pH = 7.4)
-3.4304307
Log P
-0.060316317
Molar Refractivity
51.2198
Polarizability
18.432915
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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