Molecule

ID:81451

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)
InChIKey
TUNWURMRBJWUFJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=N/NC(=S)N
Isomeric Smiles
N(=C\c1ccc(cc1)OC)/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.709508
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5071193
LogD (pH = 7.4)
1.5076026
Log P
1.5076131
Molar Refractivity
60.6958
Polarizability
22.954275
Polar Surface Area
59.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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