Molecule

ID:789

General Information
Structure
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Molecular Formula
C₂₂H₂₈N₂O₂
Molecular Mass
352.46992
Exact Mass
352.21507815
Charge
0
InChI
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
InChIKey
LKYQLAWMNBFNJT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1
Isomeric Smiles
O(C(=O)C1(CCN(CC1)CCc1ccc(N)cc1)c1ccccc1)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.15
LogD (pH = 5.5)
0.48
Log P
3.64
Rotatable Bonds
7
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.88
Polar Surface Area
55.56
Polarizability
40.24
Molar Refractivity
106.55
LOG S
-2.89
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
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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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