Molecule

ID:77049

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₃S
Molecular Mass
268.29228
Exact Mass
268.06301126
Charge
0
InChI
InChI=1S/C10H12N4O3S/c1-5-7(9(15)16)18-10-12-11-8(14(10)13-5)6-3-2-4-17-6/h6-7H,2-4H2,1H3,(H,15,16)
InChIKey
ALPNZPLVNDAQPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Sc2nnc(n2N=C1C)C1CCCO1
Isomeric Smiles
O1CCCC1c1nnc2n1N=C(C)C(S2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.63321
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.572193
LogD (pH = 7.4)
-3.0437913
Log P
-2.5628278
Molar Refractivity
67.2728
Polarizability
24.69971
Polar Surface Area
89.6
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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