Molecule

ID:5641

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₃O₃
Molecular Mass
383.48396
Exact Mass
383.2208918
Charge
0
InChI
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
InChIKey
UEIUDEUUVLYRFV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C
Isomeric Smiles
Cc1ccc(nn1)N1CCC(CC1)CCCOc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.86013
LogD (pH = 7.4)
3.8935127
Log P
3.8939555
Molar Refractivity
111.9531
Polarizability
41.98307
Polar Surface Area
64.55
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.73
LOG S
-4.0
Solubility (Water)
3.80e-02 g/l
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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