Molecule

ID:4841

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₄N₂O₄
Molecular Mass
464.51186
Exact Mass
464.17360726
Charge
0
InChI
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
InChIKey
BFZXMIUWGSTUAL-ZSOKXDGFSA-N
Canonic Smiles
OC(=O)[C@H]1C[C@]21C[C@H](NC2=O)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1
Isomeric Smiles
[C@H]1([C@]2(C1)C(=O)N[C@@H](C2)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.088758
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1982906
LogD (pH = 7.4)
1.6011132
Log P
4.301587
Molar Refractivity
129.8152
Polarizability
53.176815
Polar Surface Area
88.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.59
LOG S
-5.96
Solubility (Water)
5.13e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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