Molecule

ID:18369

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-2-16-11(6-7-14-16)12(17)15-10-5-3-4-9(13)8-10/h3-8H,2,13H2,1H3,(H,15,17)
InChIKey
DWUVPZSOVYADPQ-UHFFFAOYSA-N
Canonic Smiles
CCn1nccc1C(=O)Nc1cccc(c1)N
Isomeric Smiles
c1(C(=O)Nc2cc(N)ccc2)n(ncc1)CC
Calculated Properties
JChem
Acid pKa
12.941063
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9320177
LogD (pH = 7.4)
0.94075996
Log P
0.9408738
Molar Refractivity
79.8214
Polarizability
24.500109
Polar Surface Area
72.94
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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