Molecule

ID:4616

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₄N₂O₃
Molecular Mass
412.48036
Exact Mass
412.17869264
Charge
0
InChI
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChIKey
YKTUSHSSKIWDRY-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2
Isomeric Smiles
c1c2c(ccc1CN)OCC12CCN(CC1)C(=O)c1oc(cc1)C#Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16421223
LogD (pH = 7.4)
1.1222376
Log P
3.1496947
Molar Refractivity
114.7455
Polarizability
45.41917
Polar Surface Area
68.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.49
LOG S
-4.31
Solubility (Water)
2.04e-02 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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