Molecule

ID:45499

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c13-10-5-7-11(8-6-10)14-12(15)9-3-1-2-4-9/h5-9H,1-4,13H2,(H,14,15)
InChIKey
PWYSPESAJXQYHZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1ccc(cc1)N
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)C1CCCC1
Calculated Properties
JChem
Acid pKa
15.684767
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0355265
LogD (pH = 7.4)
2.050766
Log P
2.0509639
Molar Refractivity
62.2226
Polarizability
22.98322
Polar Surface Area
55.12
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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