Molecule

ID:117833

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-4-2-5(12-3-4)6-9-10-7(8)11-6/h2-3H,1H3,(H2,8,10)
InChIKey
DXAHJELNLDTMBP-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(c1)c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1scc(c1)C
Calculated Properties
JChem
Acid pKa
12.4149065
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1253492
LogD (pH = 7.4)
1.1253453
Log P
1.1253493
Molar Refractivity
58.19
Polarizability
17.339752
Polar Surface Area
64.94
Rotatable Bonds
1
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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