Molecule

ID:39464

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₅
Molecular Mass
423.50146
Exact Mass
423.20457303
Charge
0
InChI
InChI=1S/C25H29NO5/c1-25(2,3)31-17-12-16(13-23(27)28)26(14-17)24(29)30-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22H,12-15H2,1-3H3,(H,27,28)/t16-,17+/m0/s1
InChIKey
OHWTZEARHIOFMA-DLBZAZTESA-N
Canonic Smiles
OC(=O)C[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
Isomeric Smiles
C1[C@H](CN([C@@H]1CC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.370905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7937038
LogD (pH = 7.4)
1.0419352
Log P
3.9521947
Molar Refractivity
116.7652
Polarizability
46.849155
Polar Surface Area
76.07
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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