Molecule

ID:1097

General Information
Structure
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Molecular Formula
C₂₂H₂₈N₂O₂
Molecular Mass
352.46992
Exact Mass
352.21507815
Charge
0
InChI
InChI=1S/C22H28N2O2/c1-17(16-24-14-6-3-7-15-24)20-8-4-5-9-21(20)23-22(25)18-10-12-19(26-2)13-11-18/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,25)
InChIKey
VOVAEUFPROBLAL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)Nc1ccccc1C(CN1CCCCC1)C
Isomeric Smiles
O=C(Nc1c(C(CN2CCCCC2)C)cccc1)c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
12.276945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0392171
LogD (pH = 7.4)
2.4888701
Log P
4.352856
Molar Refractivity
107.966
Polarizability
40.920128
Polar Surface Area
41.57
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.63
LOG S
-4.87
Solubility (Water)
4.77e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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