Molecule

ID:113778

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-2-13-6-3-4-7-8(5-6)14-9(11-7)12-10/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey
ATGMFUQLBDNCNW-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)NN
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OCC)NN
Calculated Properties
JChem
Acid pKa
15.622331
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.013891
LogD (pH = 7.4)
2.0372934
Log P
2.3885012
Molar Refractivity
57.5205
Polarizability
22.5266
Polar Surface Area
60.17
Rotatable Bonds
3
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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