Molecule

ID:126391

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₃
Molecular Mass
343.45986
Exact Mass
343.21474379
Charge
0
InChI
InChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18+,19-,21-/m0/s1
InChIKey
LZCYWXGWYVKLRQ-JTJHWIPRSA-N
Canonic Smiles
CN1[C@@H]2CC[C@H]([C@H]1CC2)OC(=O)[C@](c1ccccc1)(C1CCCC1)O
Isomeric Smiles
CN1[C@H]2CC[C@@H]1[C@@H](CC2)OC(=O)[C@@](C1CCCC1)(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
11.535171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95964456
LogD (pH = 7.4)
2.7179933
Log P
3.796943
Molar Refractivity
96.6933
Polarizability
38.668797
Polar Surface Area
49.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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