Molecule

ID:119404

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃NO₃
Molecular Mass
359.50232
Exact Mass
359.24604392
Charge
0
InChI
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15?,16+,17-,18?,19+,20-,21-,22-/m0/s1
InChIKey
AZAZKLKDEOMJBJ-GDVOLGFUSA-N
Canonic Smiles
CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H](C(C1)C(=C)[C@H]2O)O)O
Isomeric Smiles
[C@@]123C4[C@@H]([C@@]56[C@H]1C[C@@H](C(C(=C)[C@H]5O)C6)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)C
Calculated Properties
JChem
Acid pKa
13.95424
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.9238012
LogD (pH = 7.4)
-1.9707856
Log P
0.5308863
Molar Refractivity
99.6886
Polarizability
40.020084
Polar Surface Area
63.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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