Molecule

ID:131656

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₃O₁₃
Molecular Mass
545.49384
Exact Mass
545.18568807
Charge
0
InChI
InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
InChIKey
HXQAUFSCNOLKJP-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(C(C(OC1OC1C(C(OC(C1O)CO)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)CO)O)O
Calculated Properties
JChem
Acid pKa
11.588891
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-3.00531
LogD (pH = 7.4)
-3.0053346
Log P
-3.0053093
Molar Refractivity
122.1239
Polarizability
48.971577
Polar Surface Area
242.09
Rotatable Bonds
9
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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