Molecule

ID:3991

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₅NO₆
Molecular Mass
471.5012
Exact Mass
471.16818753
Charge
0
InChI
InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m1/s1
InChIKey
AQYSXARQCHHHLK-OAQYLSRUSA-N
Canonic Smiles
CCOc1ccc(cc1)c1ccc(cc1)C(=O)C[C@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
CCOc1ccc(cc1)c1ccc(cc1)C(=O)C[C@@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8047605
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.491073
LogD (pH = 7.4)
0.9284807
Log P
4.1886706
Molar Refractivity
130.7565
Polarizability
50.6326
Polar Surface Area
100.98
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.16
LOG S
-5.68
Solubility (Water)
9.86e-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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