Molecule

ID:533

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄O₄
Molecular Mass
254.24256
Exact Mass
254.10150495
Charge
0
InChI
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey
KSCFJBIXMNOVSH-UHFFFAOYSA-N
Canonic Smiles
OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Isomeric Smiles
OC(Cn1c2c(n(c(=O)n(c2=O)C)C)nc1)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-1.87
LogD (pH = 5.5)
-1.87
Log P
-1.87
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
13.90
Polar Surface Area
98.90
Polarizability
24.66
Molar Refractivity
62.09
LOG S
-0.22
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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