Molecule
ID:122107
General Information
Molecular Formula
C₂₁H₂₆N₂O₂
Molecular Mass
338.44334
Exact Mass
338.19942808
Charge
0
InChI
InChI=1S/C21H26N2O2/c1-3-11-25-20-10-9-15(12-21(20)24-4-2)17(13-22)18-14-23-19-8-6-5-7-16(18)19/h5-10,12,14,17,23H,3-4,11,13,22H2,1-2H3
InChIKey
NYFBITYSOMRRBO-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OCC)C(c1c[nH]c2c1cccc2)CN
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(c1cc(c(cc1)OCCC)OCC)CN
Calculated Properties
JChem
Acid pKa
16.606157
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9041621
LogD (pH = 7.4)
1.7116202
Log P
3.90601
Molar Refractivity
101.8871
Polarizability
40.877335
Polar Surface Area
60.27
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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