Molecule

ID:39417

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKey
SVCMPCVPSYAVJO-CQSZACIVSA-N
Canonic Smiles
C=CC[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
C(=C)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.330818
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5974882
LogD (pH = 7.4)
0.8529007
Log P
3.7932436
Molar Refractivity
98.3705
Polarizability
39.281796
Polar Surface Area
75.63
Rotatable Bonds
8
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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