Molecule

ID:52857

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₆O₄
Molecular Mass
306.27736
Exact Mass
306.10765296
Charge
0
InChI
InChI=1S/C12H14N6O4/c1-6(19)13-7-4-17(2)9(14-7)11(20)16-8-5-18(3)10(15-8)12(21)22/h4-5H,1-3H3,(H,13,19)(H,16,20)(H,21,22)
InChIKey
UDBCLYKWSVMXAT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc(n(c1)C)C(=O)Nc1nc(n(c1)C)C(=O)O
Isomeric Smiles
c1(nc(cn1C)NC(=O)C)C(=O)Nc1cn(c(n1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9891086
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.3610356
LogD (pH = 7.4)
-3.3614957
Log P
0.11484082
Molar Refractivity
78.9951
Polarizability
27.574604
Polar Surface Area
131.14
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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