Molecule

ID:1354

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀N₂O₂
Molecular Mass
366.4965
Exact Mass
366.23072821
Charge
0
InChI
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
InChIKey
FRPRNNRJTCONEC-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N(C1CCN(CC1C)CC(c1ccccc1)O)c1ccccc1
Isomeric Smiles
OC(CN1CC(C(N(c2ccccc2)C(=O)CC)CC1)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.111604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42469302
LogD (pH = 7.4)
2.1567266
Log P
3.375826
Molar Refractivity
109.1064
Polarizability
42.808525
Polar Surface Area
43.78
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-3.63
Solubility (Water)
8.65e-02 g/l
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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