Molecule

ID:113837

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)
InChIKey
IURPFIBKOPUBIT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc1c(c2)OCCO1
Isomeric Smiles
n1c(sc2c1cc1c(c2)OCCO1)N
Calculated Properties
JChem
Acid pKa
16.624073
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3063265
LogD (pH = 7.4)
1.4791601
Log P
1.4819283
Molar Refractivity
52.2598
Polarizability
21.061478
Polar Surface Area
57.37
Rotatable Bonds
0
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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