Molecule

ID:101736

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₂
Molecular Mass
304.42712
Exact Mass
304.21507815
Charge
0
InChI
InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-13-15-9-11-20(12-10-15)14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,19,21)
InChIKey
SOXSDIKJHXTJEP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCC1CCN(CC1)Cc1ccccc1
Isomeric Smiles
C(=O)(NCC1CCN(Cc2ccccc2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
15.802423
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16957605
LogD (pH = 7.4)
1.3743227
Log P
3.0785186
Molar Refractivity
89.6735
Polarizability
35.126133
Polar Surface Area
41.57
Rotatable Bonds
6
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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