Molecule

ID:1325

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₄
Molecular Mass
343.4168
Exact Mass
343.17835829
Charge
0
InChI
InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
InChIKey
LGGDXXJAGWBUSL-BKRJIHRRSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C
Isomeric Smiles
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CC[C@@H]2OC(=O)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.3346964
LogD (pH = 7.4)
0.09474736
Log P
1.9900908
Molar Refractivity
92.7936
Polarizability
36.767048
Polar Surface Area
48.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.41
Solubility (Water)
1.34e-01 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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