Molecule

ID:39553

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c1-26(23(24(27)28)15-17-9-3-2-4-10-17)25(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-23H,15-16H2,1H3,(H,27,28)/t23-/m0/s1
InChIKey
GBROUWPNYVBLFO-QHCPKHFHSA-N
Canonic Smiles
OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)Cc1ccccc1
Isomeric Smiles
c1(ccccc1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8904455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3104136
LogD (pH = 7.4)
1.7068182
Log P
4.9253197
Molar Refractivity
114.0928
Polarizability
45.444576
Polar Surface Area
66.84
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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