Molecule

ID:40849

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)7-2-3-9(8(11)4-7)14-6-12-5-13-14/h2-6H,11H2,1H3
InChIKey
HUAQXKUFBUHCCA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)n1ncnc1
Isomeric Smiles
n1(c2c(cc(C(=O)OC)cc2)N)ncnc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5467087
LogD (pH = 7.4)
0.5470908
Log P
0.5470957
Molar Refractivity
60.3195
Polarizability
22.10268
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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