Molecule

ID:14721

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)
InChIKey
XHRZFDDZHQRHFP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c(N)[nH]nc1C
Isomeric Smiles
c1(c2cc(c(cc2)OC)OC)c(n[nH]c1N)C
Calculated Properties
JChem
Acid pKa
14.872967
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9812395
LogD (pH = 7.4)
1.0007927
Log P
1.0010478
Molar Refractivity
66.3532
Polarizability
26.01185
Polar Surface Area
73.16
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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