Molecule

ID:39561

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅NO₅
Molecular Mass
431.4804
Exact Mass
431.17327291
Charge
0
InChI
InChI=1S/C26H25NO5/c1-27(24(25(28)29)17-31-15-18-9-3-2-4-10-18)26(30)32-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,23-24H,15-17H2,1H3,(H,28,29)/t24-/m0/s1
InChIKey
VZPIFUWXIJVTCS-DEOSSOPVSA-N
Canonic Smiles
OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)COCc1ccccc1
Isomeric Smiles
[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)(COCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7978642
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8854241
LogD (pH = 7.4)
1.3263206
Log P
4.5896826
Molar Refractivity
120.3813
Polarizability
47.96387
Polar Surface Area
76.07
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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