Molecule

ID:76707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₇O₄
Molecular Mass
323.30788
Exact Mass
323.13420206
Charge
0
InChI
InChI=1S/C12H17N7O4/c1-2-22-12(20)9-8(7-18-3-5-21-6-4-18)19(17-14-9)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)
InChIKey
QHOOITRGBVBIBX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
Isomeric Smiles
n1c(n2c(c(C(=O)OCC)nn2)CN2CCOCC2)c(no1)N
Calculated Properties
JChem
Acid pKa
12.604467
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-0.19747524
LogD (pH = 7.4)
-0.18411998
Log P
-0.18394445
Molar Refractivity
82.3713
Polarizability
29.345055
Polar Surface Area
134.42
Rotatable Bonds
6
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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