Molecule

ID:5640

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃O₃
Molecular Mass
369.45738
Exact Mass
369.20524174
Charge
0
InChI
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChIKey
KCHIOGFOPPOUJC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
Isomeric Smiles
Cc1ccc(nn1)N1CCC(CC1)CCOc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.4155614
LogD (pH = 7.4)
3.448944
Log P
3.4493868
Molar Refractivity
107.3521
Polarizability
40.143055
Polar Surface Area
64.55
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.49
LOG S
-3.73
Solubility (Water)
6.82e-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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