Molecule

ID:33200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O
Molecular Mass
232.28164
Exact Mass
232.13241115
Charge
0
InChI
InChI=1S/C12H16N4O/c1-9-3-4-10-11(14-9)15-12(17-10)16-7-2-5-13-6-8-16/h3-4,13H,2,5-8H2,1H3
InChIKey
HLUSEEWUHPAITI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(n1)nc(o2)N1CCNCCC1
Isomeric Smiles
n1c(oc2c1nc(cc2)C)N1CCCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.287686
LogD (pH = 7.4)
-1.1417764
Log P
0.87489295
Molar Refractivity
66.2532
Polarizability
25.171595
Polar Surface Area
54.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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