Molecule

ID:28096

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₄O
Molecular Mass
268.31374
Exact Mass
268.13241115
Charge
0
InChI
InChI=1S/C15H16N4O/c1-10-8-13(16)19-15(17-10)14(12(18-19)9-20-2)11-6-4-3-5-7-11/h3-8H,9,16H2,1-2H3
InChIKey
PGDAHGONQYXHFK-UHFFFAOYSA-N
Canonic Smiles
COCc1nn2c(c1c1ccccc1)nc(cc2N)C
Isomeric Smiles
n12c(c(c(n1)COC)c1ccccc1)nc(cc2N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6342825
LogD (pH = 7.4)
1.6489909
Log P
1.6491818
Molar Refractivity
88.4999
Polarizability
30.618902
Polar Surface Area
65.44
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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