Molecule

ID:33151

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-9-3-2-4-11-12(9)15-13(16-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKey
LYDSKZDSIRLJGT-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(o2)C1CCNCC1
Isomeric Smiles
n1c(oc2c1c(ccc2)C)C1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1470371
LogD (pH = 7.4)
-0.2982175
Log P
2.0599294
Molar Refractivity
62.6366
Polarizability
25.536451
Polar Surface Area
38.06
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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