Molecule

ID:38488

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁NO₄
Molecular Mass
363.40644
Exact Mass
363.14705816
Charge
0
InChI
InChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-10,18-20H,11-13H2,(H,23,26)(H,24,25)/t18-,20+/m1/s1
InChIKey
WYVXOQUBSSBXKD-QUCCMNQESA-N
Canonic Smiles
O=C(N[C@H]1CC=CC[C@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1C=CC[C@H]([C@H]1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.225959
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.520421
LogD (pH = 7.4)
0.79894364
Log P
3.8145704
Molar Refractivity
102.2153
Polarizability
40.393456
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
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Molecule Details
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References
Bioactivity
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