Molecule

ID:39085

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c1-16-10-12-17(13-11-16)14-23(24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(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
UXLHLZHGQPDMJQ-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
3.9113376
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6202958
LogD (pH = 7.4)
2.0073678
Log P
5.215065
Molar Refractivity
114.2373
Polarizability
45.36575
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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