Molecule

ID:131643

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₁₃
Molecular Mass
463.39
Exact Mass
463.13258987
Charge
0
InChI
InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
InChIKey
ISCYUJSLZREARS-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OCC2OC(Oc3ccc(cc3)[N+](=O)[O-])C(C(C2O)O)O)C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.905299
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-2.4292393
LogD (pH = 7.4)
-2.4292526
Log P
-2.429239
Molar Refractivity
99.9213
Polarizability
40.460228
Polar Surface Area
224.35
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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