Molecule

ID:933

General Information
Structure
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Molecular Formula
C₂₂H₃₁NO₃
Molecular Mass
357.48644
Exact Mass
357.23039386
Charge
0
InChI
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChIKey
XIQVNETUBQGFHX-UHFFFAOYSA-N
Canonic Smiles
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
Isomeric Smiles
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC#CCN(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
3.06
LogD (pH = 5.5)
1.37
Log P
4.44
Rotatable Bonds
10
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.77
Polar Surface Area
49.77
Polarizability
41.82
Molar Refractivity
105.26
LOG S
-5.25
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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