Molecule

ID:131350

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₆
Molecular Mass
383.39454
Exact Mass
383.1368874
Charge
0
InChI
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
InChIKey
JZUTXVTYJDCMDU-MOPGFXCFSA-N
Canonic Smiles
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
Isomeric Smiles
CN1CCc2cc3c(cc2[C@@H]1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OCO3
Calculated Properties
JChem
Acid pKa
14.781298
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.8118249
LogD (pH = 7.4)
2.4206343
Log P
2.7383814
Molar Refractivity
100.6129
Polarizability
39.22748
Polar Surface Area
66.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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