Molecule

ID:35804

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄O₂S
Molecular Mass
306.38332
Exact Mass
306.11504684
Charge
0
InChI
InChI=1S/C14H18N4O2S/c1-8-10-12(18-6-4-17(3)5-7-18)15-9(2)16-13(10)21-11(8)14(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKey
FVVVEFXLUZSIRV-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nc(C)nc2c1c(C)c(s2)C(=O)O
Isomeric Smiles
c12c(nc(nc1sc(c2C)C(=O)O)C)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
2.8292072
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.25922978
LogD (pH = 7.4)
-0.41718283
Log P
-0.26000914
Molar Refractivity
83.5131
Polarizability
31.110535
Polar Surface Area
69.56
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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