Molecule

ID:64052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c15-11-9-13(5-7-14-8-6-13)16-12-4-2-1-3-10(11)12/h1-4,14H,5-9H2
InChIKey
QHNDQKSXDVVXIB-UHFFFAOYSA-N
Canonic Smiles
O=C1CC2(CCNCC2)Oc2c1cccc2
Isomeric Smiles
c1cc2c(cc1)OC1(CC2=O)CCNCC1
Calculated Properties
JChem
Acid pKa
14.286282
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3183746
LogD (pH = 7.4)
-1.3833572
Log P
0.8790907
Molar Refractivity
61.1103
Polarizability
24.015005
Polar Surface Area
38.33
Rotatable Bonds
0
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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