Molecule

ID:29121

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO
Molecular Mass
207.31194
Exact Mass
207.1623143
Charge
0
InChI
InChI=1S/C13H21NO/c1-10(2)14-9-12-6-5-7-13(8-12)15-11(3)4/h5-8,10-11,14H,9H2,1-4H3
InChIKey
HNBQEMQVYYHILT-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1cccc(c1)OC(C)C)C
Isomeric Smiles
c1(OC(C)C)cc(CNC(C)C)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2749176
LogD (pH = 7.4)
0.67493033
Log P
2.9206893
Molar Refractivity
64.104
Polarizability
25.451736
Polar Surface Area
21.26
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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