Molecule

ID:5642

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁N₃O₃
Molecular Mass
397.51054
Exact Mass
397.23654187
Charge
0
InChI
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
InChIKey
AQILFLLHLFBLLG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C
Isomeric Smiles
Cc1ccc(nn1)N1CCC(CC1)CCCCOc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.304699
LogD (pH = 7.4)
4.3380814
Log P
4.3385243
Molar Refractivity
116.5541
Polarizability
43.823612
Polar Surface Area
64.55
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.05
LOG S
-4.29
Solubility (Water)
2.03e-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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