Molecule

ID:35511

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,14H,5-6,8H2,1-2H3
InChIKey
DFBGAQRXYSMOMN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CN(C)CCc1[nH]2
Isomeric Smiles
c12c([nH]c3c1cc(cc3)OC)CCN(C2)C
Calculated Properties
JChem
Acid pKa
16.239767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.105033465
LogD (pH = 7.4)
1.3784715
Log P
1.5869215
Molar Refractivity
65.4479
Polarizability
26.171318
Polar Surface Area
28.26
Rotatable Bonds
1
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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