Molecule
ID:73513
General Information
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c13-8-10-14-9-4-7-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10,13H2
InChIKey
YPVRJHARGFOWMD-UHFFFAOYSA-N
Canonic Smiles
NCCNCCCC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)CCCNCCN
Calculated Properties
JChem
Acid pKa
16.38579
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8842244
LogD (pH = 7.4)
-1.8427551
Log P
0.76803404
Molar Refractivity
61.9993
Polarizability
24.49976
Polar Surface Area
55.12
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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