Molecule

ID:38485

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄
Molecular Mass
365.42232
Exact Mass
365.16270822
Charge
0
InChI
InChI=1S/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/t14-,15+/m1/s1
InChIKey
JSVAQZVOHKGTJY-CABCVRRESA-N
Canonic Smiles
O=C(N[C@H]1CCC[C@H](C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CC[C@H](C[C@H]1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1439195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6486874
LogD (pH = 7.4)
0.94976556
Log P
4.0205846
Molar Refractivity
101.2527
Polarizability
40.633385
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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