Molecule

ID:127294

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₃
Molecular Mass
299.36424
Exact Mass
299.15214354
Charge
0
InChI
InChI=1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3
InChIKey
JEBFJSHKHYDVNP-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCN1C32CC(O)C=CC3=CC1
Isomeric Smiles
COc1cc2CCN3CC=C4C=CC(O)CC34c2cc1OC
Calculated Properties
JChem
Acid pKa
14.798483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6263475
LogD (pH = 7.4)
0.07136407
Log P
1.4164227
Molar Refractivity
87.688
Polarizability
33.17176
Polar Surface Area
41.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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