Molecule

ID:3490

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₄
Molecular Mass
343.4168
Exact Mass
343.17835829
Charge
0
InChI
InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20+
InChIKey
CFBUZOUXXHZCFB-LDTOLXSISA-N
Canonic Smiles
N#C[C@@]1(CC[C@H](CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC
Isomeric Smiles
COc1ccc(cc1OC1CCCC1)[C@@]1(CC[C@@H](CC1)C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.512759
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9206226
LogD (pH = 7.4)
0.5284918
Log P
3.9000275
Molar Refractivity
93.0007
Polarizability
36.370716
Polar Surface Area
79.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.91
LOG S
-4.35
Solubility (Water)
1.55e-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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