Molecule

ID:117321

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₃S
Molecular Mass
249.24588
Exact Mass
249.0208121
Charge
0
InChI
InChI=1S/C10H7N3O3S/c14-8(6-1-3-11-4-2-6)13-10-12-7(5-17-10)9(15)16/h1-5H,(H,15,16)(H,12,13,14)
InChIKey
WMHYUQRJCIOYCL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2ccncc2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.208091
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0776585
LogD (pH = 7.4)
-2.2235415
Log P
0.94925123
Molar Refractivity
61.0005
Polarizability
22.341213
Polar Surface Area
92.18
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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