Molecule

ID:29009

General Information
Structure
Molecular Formula
C₁₃H₁₅NO
Molecular Mass
201.2643
Exact Mass
201.11536411
Charge
0
InChI
InChI=1S/C13H15NO/c1-11(12-6-3-2-4-7-12)14-10-13-8-5-9-15-13/h2-9,11,14H,10H2,1H3
InChIKey
GWRYGVPRPBVFRS-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)NCc1ccco1
Isomeric Smiles
c1(occc1)CNC(c1ccccc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.35422543
LogD (pH = 7.4)
2.0830636
Log P
2.7328894
Molar Refractivity
60.7283
Polarizability
23.854727
Polar Surface Area
25.17
Rotatable Bonds
4
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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