Molecule

ID:39392

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁NO₅
Molecular Mass
391.41654
Exact Mass
391.14197278
Charge
0
InChI
InChI=1S/C23H21NO5/c25-22(26)13-15(12-16-6-5-11-28-16)24-23(27)29-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKey
YIYJEKXVMOCXPC-OAHLLOKOSA-N
Canonic Smiles
O=C(N[C@H](Cc1ccco1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C[C@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)occc1
Calculated Properties
JChem
Acid pKa
4.457862
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5395591
LogD (pH = 7.4)
0.77527434
Log P
3.6180122
Molar Refractivity
106.3217
Polarizability
42.293377
Polar Surface Area
88.77
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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