Molecule

ID:21232

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₆
Molecular Mass
399.437
Exact Mass
399.16818753
Charge
0
InChI
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-14-18(13-19(23)20(24)25)28-17-11-9-16(10-12-17)27-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKey
ZMGVAABUFOBWGJ-OALUTQOASA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)Oc1ccccc1)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(Oc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
3.4956393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8769261
LogD (pH = 7.4)
0.4961097
Log P
3.8727927
Molar Refractivity
104.878
Polarizability
41.460472
Polar Surface Area
85.3
Rotatable Bonds
7
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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