Molecule

ID:38641

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c1-3-12-21(2,19(23)24)22-20(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h3-11,18H,1,12-13H2,2H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKey
FNCSRFHDUZYOCR-NRFANRHFSA-N
Canonic Smiles
C=CC[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
[C@@](CC=C)(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8294413
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4674206
LogD (pH = 7.4)
0.89257187
Log P
4.141186
Molar Refractivity
98.4595
Polarizability
39.281796
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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