Molecule

ID:27792

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-3-12-8(10-11-9(12)14)7-4-5-13-6(7)2/h4-5H,3H2,1-2H3,(H,11,14)
InChIKey
RGBAHSPETWCIOA-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccoc1C
Isomeric Smiles
c1(n(c(nn1)S)CC)c1c(occ1)C
Calculated Properties
JChem
Acid pKa
7.6482325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6138462
LogD (pH = 7.4)
1.4315233
Log P
1.6168424
Molar Refractivity
69.1221
Polarizability
21.846083
Polar Surface Area
43.85
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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