Molecule

ID:31604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆N₄O₃
Molecular Mass
242.19034
Exact Mass
242.04399007
Charge
0
InChI
InChI=1S/C11H6N4O3/c16-4-7-1-6-2-9-10(18-5-17-9)3-8(6)15-11(7)12-13-14-15/h1-4H,5H2
InChIKey
QGIAQFMQLSEIGN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2cc3OCOc3cc2n2c1nnn2
Isomeric Smiles
n12c(c(cc3c1cc1c(c3)OCO1)C=O)nnn2
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.1575462
LogD (pH = 7.4)
1.1575463
Log P
1.1575463
Molar Refractivity
72.8294
Polarizability
23.443253
Polar Surface Area
78.61
Rotatable Bonds
1
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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