Molecule

ID:38755

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₆
Molecular Mass
383.39454
Exact Mass
383.1368874
Charge
0
InChI
InChI=1S/C21H21NO6/c23-19(24)11-5-10-18(20(25)26)22-21(27)28-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m1/s1
InChIKey
DSQHYGKLDYXUSA-GOSISDBHSA-N
Canonic Smiles
OC(=O)CCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.452473
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.22759698
LogD (pH = 7.4)
-3.333249
Log P
3.136735
Molar Refractivity
99.9685
Polarizability
40.046955
Polar Surface Area
112.93
Rotatable Bonds
9
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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