Molecule

ID:130863

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆N₂O₄
Molecular Mass
418.48494
Exact Mass
418.18925732
Charge
0
InChI
InChI=1S/C23H25N2.C2H2O4/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3-1(4)2(5)6/h5-17H,1-4H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKey
REZFCYOVFCJTDG-UHFFFAOYSA-M
Canonic Smiles
C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.[O-]C(=O)C(=O)O
Isomeric Smiles
CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccccc1.C(=O)(C(=O)[O-])O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2445621
LogD (pH = 7.4)
1.2868999
Log P
1.2874672
Molar Refractivity
131.5753
Polarizability
41.071583
Polar Surface Area
6.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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