Molecule

ID:39191

General Information
Structure
Molecular Formula
C₂₃H₂₇NO₅
Molecular Mass
397.46418
Exact Mass
397.18892297
Charge
0
InChI
InChI=1S/C23H27NO5/c1-14(2)11-20(21(25)12-22(26)27)24-23(28)29-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21,25H,11-13H2,1-2H3,(H,24,28)(H,26,27)/t20-,21-/m0/s1
InChIKey
JGUYYODGVQXZAY-SFTDATJTSA-N
Canonic Smiles
CC(C[C@@H]([C@H](CC(=O)O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
C([C@@H]([C@H](CC(C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.23737
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.470532
LogD (pH = 7.4)
0.74623126
Log P
3.7539158
Molar Refractivity
108.8375
Polarizability
43.82159
Polar Surface Area
95.86
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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