Molecule

ID:77320

General Information
Structure
Molecular Formula
C₂₈H₂₉NO₄
Molecular Mass
443.53416
Exact Mass
443.20965841
Charge
0
InChI
InChI=1S/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKey
OKEORFXNCSRZFL-RUZDIDTESA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=O)OCC1c2c(cccc2)c2c1cccc2)[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0117717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7485166
LogD (pH = 7.4)
3.0944207
Log P
6.2467
Molar Refractivity
127.862
Polarizability
50.8974
Polar Surface Area
75.63
Rotatable Bonds
8
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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