Molecule

ID:39109

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₅
Molecular Mass
417.45382
Exact Mass
417.15762284
Charge
0
InChI
InChI=1S/C25H23NO5/c1-30-17-12-10-16(11-13-17)14-23(24(27)28)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey
JYQODLWFOPCSCS-QHCPKHFHSA-N
Canonic Smiles
COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.698088
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7433183
LogD (pH = 7.4)
1.2377294
Log P
4.543972
Molar Refractivity
115.6593
Polarizability
46.107304
Polar Surface Area
84.86
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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