Molecule

ID:40309

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₉
Molecular Mass
403.33958
Exact Mass
403.09033113
Charge
0
InChI
InChI=1S/C19H17NO9/c1-11(21)27-19(28-12(2)22)14-6-9-17(16(10-14)20(24)25)29-15-7-4-13(5-8-15)18(23)26-3/h4-10,19H,1-3H3
InChIKey
PJDXVUJIKGWDQJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(OC(=O)C)OC(=O)C
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1)C(=O)OC)C(OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.1676712
LogD (pH = 7.4)
3.1676712
Log P
3.1676712
Molar Refractivity
97.7976
Polarizability
37.84672
Polar Surface Area
133.95
Rotatable Bonds
10
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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