Molecule

ID:122120

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c11-8-4-9(15)13-10(16)14(8)6-7-2-1-3-12-5-7/h1-5H,6,11H2,(H,13,15,16)
InChIKey
USGMCELSFGWLOS-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(N)n(c(=O)[nH]1)Cc1cccnc1
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)Cc1cnccc1
Calculated Properties
JChem
Acid pKa
9.659904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.69944984
LogD (pH = 7.4)
-0.62938964
Log P
-0.6260136
Molar Refractivity
66.2577
Polarizability
21.272665
Polar Surface Area
88.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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