Molecule

ID:38646

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₃NO₄
Molecular Mass
437.48652
Exact Mass
437.16270822
Charge
0
InChI
InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
InChIKey
JYUTZJVERLGMQZ-AREMUKBSSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)cc(cc2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9663863
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1493406
LogD (pH = 7.4)
2.5130887
Log P
5.69112
Molar Refractivity
125.6463
Polarizability
51.152767
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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