Molecule

ID:55296

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-15-7-6-13-9-10-2-3-11-4-5-14-12(11)8-10/h2-5,8,13-14H,6-7,9H2,1H3
InChIKey
NABHNMYWKPFGCS-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1ccc2c(c1)[nH]cc2
Isomeric Smiles
c12[nH]ccc1ccc(c2)CNCCOC
Calculated Properties
JChem
Acid pKa
16.347237
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5064211
LogD (pH = 7.4)
-0.13067122
Log P
1.5833812
Molar Refractivity
61.436
Polarizability
25.168379
Polar Surface Area
37.05
Rotatable Bonds
5
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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