Molecule

ID:40388

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-9(15)11-8-10(4-5-12(11)13)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
InChIKey
LAXMYAGCDPTAGX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(ccc1N)N1CCCC1
Isomeric Smiles
c1(cc(N2CCCC2)ccc1N)C(=O)C
Calculated Properties
JChem
Acid pKa
16.252356
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.404798
LogD (pH = 7.4)
1.855575
Log P
1.8658087
Molar Refractivity
63.1308
Polarizability
22.97798
Polar Surface Area
46.33
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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