Molecule

ID:113793

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c10-12-9-11-5-3-6-7(4-8(5)15-9)14-2-1-13-6/h3-4H,1-2,10H2,(H,11,12)
InChIKey
PUZHURASRHZHGT-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)cc1c(c2)OCCO1
Isomeric Smiles
n1c(sc2c1cc1c(c2)OCCO1)NN
Calculated Properties
JChem
Acid pKa
15.675927
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3623757
LogD (pH = 7.4)
1.4055716
Log P
1.7024969
Molar Refractivity
57.2661
Polarizability
22.495424
Polar Surface Area
69.4
Rotatable Bonds
1
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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