Molecule

ID:103266

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13?,19-/m0/s1
InChIKey
QXVFEIPAZSXRGM-YFKXAPIDSA-N
Canonic Smiles
CCC([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
CCC(C)[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9078362
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.779238
LogD (pH = 7.4)
1.1678559
Log P
4.377381
Molar Refractivity
98.1737
Polarizability
39.52138
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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