Molecule

ID:103269

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₁NO₄
Molecular Mass
387.42784
Exact Mass
387.14705816
Charge
0
InChI
InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKey
SJVFAHZPLIXNDH-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.8483627
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0461423
LogD (pH = 7.4)
1.4621404
Log P
4.7016435
Molar Refractivity
109.1961
Polarizability
43.600082
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
No Data Available
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Molecule Details
References
Bioactivity
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