Molecule

ID:73891

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
InChIKey
KPXVKKBJROCIJB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)N1CCNCC1
Isomeric Smiles
N1(c2ccc(cc2)C(=O)C)CCNCC1
Calculated Properties
JChem
Acid pKa
16.563457
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8436043
LogD (pH = 7.4)
-0.26312575
Log P
1.1030089
Molar Refractivity
61.6448
Polarizability
23.367464
Polar Surface Area
32.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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