Molecule
ID:119593
General Information
Molecular Formula
C₂₂H₂₇NO₂
Molecular Mass
337.45528
Exact Mass
337.20417911
Charge
0
InChI
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16?,17?,18?,20-,21-,22-/m0/s1
InChIKey
POZRVZJJTULAOH-GSQPBCFPSA-N
Canonic Smiles
C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=Cc3c(C[C@]12C)cno3
Isomeric Smiles
[C@@]12(C(=Cc3c(C2)cno3)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
Calculated Properties
JChem
Acid pKa
17.594933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4620798
LogD (pH = 7.4)
3.4620821
Log P
3.4620821
Molar Refractivity
98.5352
Polarizability
37.660843
Polar Surface Area
46.26
Rotatable Bonds
0
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
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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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