Molecule

ID:77040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₃S
Molecular Mass
268.29228
Exact Mass
268.06301126
Charge
0
InChI
InChI=1S/C10H12N4O3S/c15-8(16)4-6-5-18-10-12-11-9(14(10)13-6)7-2-1-3-17-7/h7H,1-5H2,(H,15,16)
InChIKey
XOMWRGTYPQFVKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2C1CCCO1
Isomeric Smiles
O1CCCC1c1nnc2n1N=C(CS2)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.888477
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.6508052
LogD (pH = 7.4)
-3.125859
Log P
-2.6423671
Molar Refractivity
67.6368
Polarizability
24.697506
Polar Surface Area
89.6
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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