Molecule
ID:119278
General Information
Molecular Formula
C₂₂H₂₉NO₂
Molecular Mass
339.47116
Exact Mass
339.21982917
Charge
0
InChI
InChI=1S/C22H29NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4-5,17-20H,6-12H2,1-3H3/t17-,18-,19-,20?,21-,22+/m0/s1
InChIKey
HCTQIFCJBHHREQ-LMYYBNQLSA-N
Canonic Smiles
N#CC1=CC[C@@H]2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
Isomeric Smiles
[C@@]12(C(=CC[C@@H]3C1CC[C@]1([C@H]3CC=C1C#N)C)C[C@@H](OC(=O)C)CC2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7678616
LogD (pH = 7.4)
3.7678616
Log P
3.7678616
Molar Refractivity
99.2123
Polarizability
38.45747
Polar Surface Area
50.09
Rotatable Bonds
2
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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