Molecule

ID:125531

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀N₂O₅
Molecular Mass
414.4947
Exact Mass
414.21547207
Charge
0
InChI
InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/t14-,15+,18+,23+/m1/s1
InChIKey
RYENLSMHLCNXJT-QSTYWVLUSA-N
Canonic Smiles
CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)\C(=O)OC
Isomeric Smiles
CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC
Calculated Properties
JChem
Acid pKa
12.473693
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.9340694
LogD (pH = 7.4)
2.4871814
Log P
2.7483537
Molar Refractivity
115.3466
Polarizability
44.200966
Polar Surface Area
80.59
Rotatable Bonds
6
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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