Molecule

ID:114305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-2-11(17-9-1)10-3-4-12(15-14-10)16-7-5-13-6-8-16/h1-4,9,13H,5-8H2
InChIKey
JOJLWRSXVULWEK-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1ccc(nn1)c1ccco1
Isomeric Smiles
n1nc(c2occc2)ccc1N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8971932
LogD (pH = 7.4)
-0.3045702
Log P
1.0356988
Molar Refractivity
66.417
Polarizability
25.671087
Polar Surface Area
54.19
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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