Molecule

ID:42675

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₅
Molecular Mass
297.26224
Exact Mass
297.06372246
Charge
0
InChI
InChI=1S/C16H11NO5/c18-15(13-3-1-2-4-14(13)16(19)20)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,19,20)/b10-7+
InChIKey
HRHHWWTURTUTLC-JXMROGBWSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)/C=C/c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cccc(c1C(=O)O)C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.080136
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.055179
LogD (pH = 7.4)
0.37657282
Log P
3.4878924
Molar Refractivity
81.4579
Polarizability
29.550184
Polar Surface Area
100.19
Rotatable Bonds
5
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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