Molecule

ID:39192

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₅
Molecular Mass
417.45382
Exact Mass
417.15762284
Charge
0
InChI
InChI=1S/C25H23NO5/c27-24(28)23(16-30-14-17-8-2-1-3-9-17)26-25(29)31-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKey
DYBDGLCDMLNEMJ-HSZRJFAPSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)COCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](COCc1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.756944
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.622218
LogD (pH = 7.4)
1.0843791
Log P
4.366007
Molar Refractivity
115.4846
Polarizability
46.12078
Polar Surface Area
84.86
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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