Molecule

ID:76666

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c1-16-10(15)8-9(11)13-14(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,13)
InChIKey
DFYOHFQVKZGBFW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(nc1N)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(N)c(n1)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.197994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7150995
LogD (pH = 7.4)
1.7150999
Log P
1.7151
Molar Refractivity
70.3348
Polarizability
22.100018
Polar Surface Area
83.03
Rotatable Bonds
3
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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