Molecule

ID:18277

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₂
Molecular Mass
247.33274
Exact Mass
247.15722892
Charge
0
InChI
InChI=1S/C15H21NO2/c1-11-7-13-8-12(4-5-15(13)18-11)9-16-10-14-3-2-6-17-14/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3
InChIKey
BVJLJADGPBUSCS-UHFFFAOYSA-N
Canonic Smiles
CC1Oc2c(C1)cc(cc2)CNCC1CCCO1
Isomeric Smiles
O1c2c(CC1C)cc(cc2)CNCC1OCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8653822
LogD (pH = 7.4)
0.4499593
Log P
2.248976
Molar Refractivity
71.7523
Polarizability
28.25754
Polar Surface Area
30.49
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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