Molecule

ID:38442

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉NO₄
Molecular Mass
349.37986
Exact Mass
349.13140809
Charge
0
InChI
InChI=1S/C21H19NO4/c23-20(24)13-9-10-14(11-13)22-21(25)26-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13-14,19H,11-12H2,(H,22,25)(H,23,24)/t13-,14+/m0/s1
InChIKey
IWMUNNGMJRKNSV-UONOGXRCSA-N
Canonic Smiles
O=C(N[C@@H]1C=C[C@@H](C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1[C@@H](C=C[C@@H]1C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9468799
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.809458
LogD (pH = 7.4)
0.18126042
Log P
3.3700018
Molar Refractivity
97.6143
Polarizability
38.550392
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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