Molecule

ID:14007

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-13-7-5-3-2-4-6(7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
InChIKey
FIAPYAFRFHBTLA-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(s1)N
Isomeric Smiles
c1(c2sc(nn2)N)c(cccc1)OC
Calculated Properties
JChem
Acid pKa
14.672239
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4707105
LogD (pH = 7.4)
1.4707148
Log P
1.4707149
Molar Refractivity
67.1277
Polarizability
21.18235
Polar Surface Area
61.03
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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