Molecule

ID:41678

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O
Molecular Mass
190.2019
Exact Mass
190.08546096
Charge
0
InChI
InChI=1S/C9H10N4O/c1-7-3-9(4-14)8(2)13(7)12-5-10-11-6-12/h3-6H,1-2H3
InChIKey
PXZWZLYLNTZEBR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)n1cnnc1)C
Isomeric Smiles
n1(n2cnnc2)c(cc(c1C)C=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.83835447
LogD (pH = 7.4)
-0.83832896
Log P
-0.8383286
Molar Refractivity
58.1506
Polarizability
19.00493
Polar Surface Area
52.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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