Molecule

ID:119341

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₆
Molecular Mass
353.41008
Exact Mass
353.18383759
Charge
0
InChI
InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1
InChIKey
SOODLZHDDSGRKL-FOOXYVKASA-N
Canonic Smiles
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C
Isomeric Smiles
[C@]1([C@](C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]1C(C)C)CC3)(O)C)(O)C
Calculated Properties
JChem
Acid pKa
11.492989
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1345444
LogD (pH = 7.4)
-0.36421385
Log P
0.3991997
Molar Refractivity
89.8524
Polarizability
35.82758
Polar Surface Area
96.3
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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