Molecule

ID:128676

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₆N₂O₄
Molecular Mass
522.71864
Exact Mass
522.34575796
Charge
0
InChI
InChI=1S/C32H46N2O4/c1-23-11-12-26-25(20-23)30-27(37-29(35)10-9-15-34-16-18-36-19-17-34)21-24(22-28(30)38-32(26,4)5)31(2,3)13-7-6-8-14-33/h11,21-22,25-26H,6-10,12-13,15-20H2,1-5H3/t25?,26-/m1/s1
InChIKey
YRDNBEPFVBMTNP-FXDYGKIASA-N
Canonic Smiles
N#CCCCCC(c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC([C@H]1C2CC(=CC1)C)(C)C)(C)C
Isomeric Smiles
N#CCCCCC(c1cc2OC([C@@H]3CC=C(CC3c2c(OC(=O)CCCN2CCOCC2)c1)C)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.6565423
LogD (pH = 7.4)
5.753758
Log P
5.8229976
Molar Refractivity
152.1123
Polarizability
59.10533
Polar Surface Area
71.79
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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