Molecule

ID:103227

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₅
Molecular Mass
388.45742
Exact Mass
388.19982201
Charge
0
InChI
InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKey
KBAUFVUYFNWQFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)O.CN(CCOC(c1ccccn1)(c1ccccc1)C)C
Isomeric Smiles
CN(C)CCOC(C)(c1ccccc1)c1ncccc1.OC(=O)CCC(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.16813163
LogD (pH = 7.4)
1.4848965
Log P
2.9619422
Molar Refractivity
82.2373
Polarizability
32.315342
Polar Surface Area
25.36
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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