Molecule

ID:113455

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c12-7-3-1-6(2-4-7)10-8-5-14-9(13)11-8/h1-4,12H,5H2,(H,10,11,13)
InChIKey
AHWCHZIQPYFQCK-UHFFFAOYSA-N
Canonic Smiles
O=C1SC/C(=N\c2ccc(cc2)O)/N1
Isomeric Smiles
N1C(=O)SC/C/1=N\c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.198024
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.80191207
LogD (pH = 7.4)
1.4551374
Log P
1.480429
Molar Refractivity
56.2661
Polarizability
20.774351
Polar Surface Area
61.69
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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