Molecule

ID:11324

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3,(H,12,14)
InChIKey
GKQMKDYLBTUXKJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)c1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
8.057823
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0859811
LogD (pH = 7.4)
1.0085338
Log P
1.0913017
Molar Refractivity
71.4108
Polarizability
22.492773
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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