Molecule

ID:37859

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄
Molecular Mass
365.42232
Exact Mass
365.16270822
Charge
0
InChI
InChI=1S/C22H23NO4/c24-21(25)13-15-9-11-23(12-10-15)22(26)27-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25)
InChIKey
CQAGUAUKAZHOSU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1N(CCC(C1)CC(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.218439
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1827075
LogD (pH = 7.4)
0.46313205
Log P
3.4839578
Molar Refractivity
101.8523
Polarizability
40.633385
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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