Molecule

ID:12881

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O₂S
Molecular Mass
214.2449
Exact Mass
214.05244658
Charge
0
InChI
InChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11)
InChIKey
SNSWUZLQZIBOIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(N)cc(n1)N
Isomeric Smiles
n1c(nc(cc1N)N)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.497002
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.7038251
LogD (pH = 7.4)
-1.8331206
Log P
-1.7098415
Molar Refractivity
56.2882
Polarizability
20.032806
Polar Surface Area
115.12
Rotatable Bonds
4
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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