Molecule

ID:58255

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-13-7-4-2-3-6(5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
InChIKey
RTTMZCCBDAJGRW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(=S)[nH]1
Isomeric Smiles
[nH]1c(n[nH]c1=S)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
7.7907233
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.024463
LogD (pH = 7.4)
1.891392
Log P
2.0265143
Molar Refractivity
58.2902
Polarizability
22.22513
Polar Surface Area
45.65
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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