Molecule

ID:125177

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₄
Molecular Mass
317.37952
Exact Mass
317.16270822
Charge
0
InChI
InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1
InChIKey
LHTAJTFGGUDLRH-QMVVXIJUSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CC[C@@H]1O)C
Isomeric Smiles
O[C@@H]1[C@@H]2Oc3c4c(ccc3OC)C[C@H]3N(CC[C@@]24[C@@]3(O)CC1)C
Calculated Properties
JChem
Acid pKa
13.477325
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5350795
LogD (pH = 7.4)
-0.9060825
Log P
0.62352693
Molar Refractivity
84.9392
Polarizability
33.48768
Polar Surface Area
62.16
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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