Molecule
ID:83580
General Information
Molecular Formula
C₂₂H₁₇NO₅
Molecular Mass
375.37408
Exact Mass
375.11067265
Charge
0
InChI
InChI=1S/C22H17NO5/c24-20(22-21(28-22)16-9-5-2-6-10-16)18-13-17(23(25)26)11-12-19(18)27-14-15-7-3-1-4-8-15/h1-13,21-22H,14H2
InChIKey
OBBWFRWLFOITFH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(ccc1OCc1ccccc1)[N+](=O)[O-])C1OC1c1ccccc1
Isomeric Smiles
O1C(C1c1ccccc1)C(=O)c1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.949665
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.6882296
LogD (pH = 7.4)
4.6882296
Log P
4.6882296
Molar Refractivity
103.3738
Polarizability
39.42548
Polar Surface Area
84.65
Rotatable Bonds
7
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
No Data Available
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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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