Molecule

ID:16893

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃S
Molecular Mass
224.23642
Exact Mass
224.02556313
Charge
0
InChI
InChI=1S/C9H8N2O3S/c1-5-2-6-8(15-5)10-4-11(9(6)14)3-7(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKey
DCMOZFVYRTUKIJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(s1)ncn(c2=O)CC(=O)O
Isomeric Smiles
c12c(sc(c2)C)ncn(c1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4475412
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0397189
LogD (pH = 7.4)
-2.3762746
Log P
0.84783995
Molar Refractivity
55.2027
Polarizability
19.808525
Polar Surface Area
69.97
Rotatable Bonds
2
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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