Molecule

ID:54981

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₂N₂O₂
Molecular Mass
440.57658
Exact Mass
440.24637827
Charge
0
InChI
InChI=1S/C29H32N2O2/c1-2-33-27(32)29-22-30(18-24-12-6-3-7-13-24)20-28(29,26-16-10-5-11-17-26)21-31(23-29)19-25-14-8-4-9-15-25/h3-17H,2,18-23H2,1H3/t28-,29+
InChIKey
ZIBNXPATEDLEBG-ISILISOKSA-N
Canonic Smiles
CCOC(=O)[C@]12CN(C[C@@]2(CN(C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1
Isomeric Smiles
N1(C[C@@]2([C@](C1)(CN(C2)Cc1ccccc1)C(=O)OCC)c1ccccc1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.21881433
LogD (pH = 7.4)
2.404536
Log P
5.0248404
Molar Refractivity
132.8385
Polarizability
52.185528
Polar Surface Area
32.78
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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