Molecule

ID:6098

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃NO₄
Molecular Mass
341.40092
Exact Mass
341.16270822
Charge
0
InChI
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
BNFRJXLZYUTIII-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(O)C(C)(C)Oc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
3.561702
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4616983
LogD (pH = 7.4)
1.0379568
Log P
4.393981
Molar Refractivity
97.4803
Polarizability
36.88254
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-5.1
Solubility (Water)
2.70e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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