Molecule

ID:55402

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₃O₆
Molecular Mass
449.5405
Exact Mass
449.25258586
Charge
0
InChI
InChI=1S/C21H33N3O2.C2H2O4/c1-22-12-14-24(15-13-22)20-10-11-23(16-18-6-4-3-5-7-18)17-19(20)8-9-21(25)26-2;3-1(4)2(5)6/h3-7,19-20H,8-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
SMIRDFFECDWODO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N1CCN(CC1)C)Cc1ccccc1
Isomeric Smiles
N1(CCN(CC1)C)C1CCN(CC1CCC(=O)OC)Cc1ccccc1.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-3.721018
LogD (pH = 7.4)
-0.6694276
Log P
1.9826815
Molar Refractivity
106.1548
Polarizability
41.84665
Polar Surface Area
36.02
Rotatable Bonds
8
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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