Molecule

ID:128104

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂N₂O₃
Molecular Mass
408.53318
Exact Mass
408.24129289
Charge
0
InChI
InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
InChIKey
IMYHGORQCPYVBZ-NLFFAJNJSA-N
Canonic Smiles
CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1
Isomeric Smiles
O=C(OC)[C@]1(N(c2ccccc2)C(=O)CC)CCN(CCc2ccccc2)C[C@H]1C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3782328
LogD (pH = 7.4)
3.1458476
Log P
4.146847
Molar Refractivity
118.7924
Polarizability
46.549965
Polar Surface Area
49.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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