Molecule
ID:131411
General Information
Molecular Formula
C₁₉H₂₁NO₁₂
Molecular Mass
455.36954
Exact Mass
455.10637512
Charge
0
InChI
InChI=1S/C19H21NO12/c1-9(21)28-14-15(29-10(2)22)17(30-11(3)23)19(32-16(14)18(24)27-4)31-13-7-5-12(6-8-13)20(25)26/h5-8,14-17,19H,1-4H3
InChIKey
UPRXFWNZWWKSQU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
CC(=O)OC1C(C(OC(C1OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)OC(=O)C
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
1.1311414
LogD (pH = 7.4)
1.1311414
Log P
1.1311414
Molar Refractivity
99.599
Polarizability
40.266865
Polar Surface Area
169.48
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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