Molecule

ID:29573

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-4-5-14-23-21-9-7-6-8-20(21)22-15-18-10-12-19(13-11-18)24-16-17(2)3/h6-13,17,22H,4-5,14-16H2,1-3H3
InChIKey
KCMVNQQPGSZZLJ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1NCc1ccc(cc1)OCC(C)C
Isomeric Smiles
N(c1c(OCCCC)cccc1)Cc1ccc(OCC(C)C)cc1
Calculated Properties
JChem
Acid pKa
19.01923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.399627
LogD (pH = 7.4)
5.42305
Log P
5.4233565
Molar Refractivity
101.4086
Polarizability
39.017838
Polar Surface Area
30.49
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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