Molecule

ID:1332

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₄
Molecular Mass
333.42198
Exact Mass
333.19400835
Charge
0
InChI
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKey
LCAHPIFLPICNRW-OYYCAODRSA-N
Canonic Smiles
COc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@]3(O)CC[C@H](C1)O)C
Isomeric Smiles
O[C@@]12[C@]3(C[C@H](O)CC2)CCN([C@H]1Cc1c3c(OC)c(OC)cc1)C
Calculated Properties
JChem
Acid pKa
13.643597
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.12219
LogD (pH = 7.4)
-0.48397934
Log P
1.0239459
Molar Refractivity
91.993
Polarizability
36.04947
Polar Surface Area
62.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.61
LOG S
-2.19
Solubility (Water)
2.15e+00 g/l
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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