Molecule

ID:6153

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₃N₃O₂
Molecular Mass
395.53772
Exact Mass
395.25727731
Charge
0
InChI
InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
InChIKey
BZJHCQBNFUNZPJ-QFIPXVFZSA-N
Canonic Smiles
O[C@@H](CN1CCN(CC1)c1ccccn1)COc1ccc(cc1)C1CCCCC1
Isomeric Smiles
n1ccccc1N1CCN(CC1)C[C@H](O)COc1ccc(cc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
14.078919
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5244024
LogD (pH = 7.4)
4.2002854
Log P
4.4338984
Molar Refractivity
117.3996
Polarizability
45.39717
Polar Surface Area
48.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.32
LOG S
-3.32
Solubility (Water)
1.90e-01 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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