Molecule

ID:129098

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁NO₂
Molecular Mass
341.48704
Exact Mass
341.23547924
Charge
0
InChI
InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKey
VSBHRRMYCDQLJF-ZDNYCOCVSA-N
Canonic Smiles
N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
Isomeric Smiles
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)C#N
Calculated Properties
JChem
LogD (pH = 7.4)
2.86
LogD (pH = 5.5)
2.86
Log P
2.86
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-1.40
Polar Surface Area
61.09
Polarizability
40.03
Molar Refractivity
98.98
LOG S
-4.26
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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