Molecule

ID:28098

General Information
Structure
Molecular Formula
C₁₅H₁₆N₄O
Molecular Mass
268.31374
Exact Mass
268.13241115
Charge
0
InChI
InChI=1S/C15H16N4O/c1-9-8-13(16)19-15(17-9)14(10(2)18-19)11-4-6-12(20-3)7-5-11/h4-8H,16H2,1-3H3
InChIKey
ZSCPJAUELBWVEC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c(C)nn2c1nc(C)cc2N
Isomeric Smiles
n12c(c(c(n1)C)c1ccc(cc1)OC)nc(cc2N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6446719
LogD (pH = 7.4)
1.6653614
Log P
1.6656321
Molar Refractivity
88.5097
Polarizability
30.521687
Polar Surface Area
65.44
Rotatable Bonds
2
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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