Molecule

ID:77050

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂S
Molecular Mass
238.2663
Exact Mass
238.05244658
Charge
0
InChI
InChI=1S/C9H10N4O2S/c1-4-6(8(14)15)16-9-11-10-7(5-2-3-5)13(9)12-4/h5-6H,2-3H2,1H3,(H,14,15)
InChIKey
NFQMKNUHJBMYCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Sc2nnc(n2N=C1C)C1CC1
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2C1CC1)C
Calculated Properties
JChem
Acid pKa
2.6422703
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2506855
LogD (pH = 7.4)
-2.530315
Log P
-2.247795
Molar Refractivity
60.9323
Polarizability
22.055405
Polar Surface Area
80.37
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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