Molecule

ID:11416

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O₂S
Molecular Mass
214.2449
Exact Mass
214.05244658
Charge
0
InChI
InChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)
InChIKey
VMMSKDJWIWBHJL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Sc1nc(N)cc(n1)N
Isomeric Smiles
c1(nc(cc(n1)N)N)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1601632
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5823911
LogD (pH = 7.4)
-1.7166587
Log P
-1.5783117
Molar Refractivity
56.1811
Polarizability
20.034855
Polar Surface Area
115.12
Rotatable Bonds
3
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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