Molecule

ID:83971

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₅
Molecular Mass
297.26224
Exact Mass
297.06372246
Charge
0
InChI
InChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChIKey
JBPHVKCHXMKECM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc2c(c1)OCO2
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)/C=C/c1cc2c(cc1)OCO2)[O-]
Calculated Properties
JChem
Acid pKa
15.618819
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.453543
LogD (pH = 7.4)
3.453543
Log P
3.453543
Molar Refractivity
79.9686
Polarizability
29.686417
Polar Surface Area
81.35
Rotatable Bonds
4
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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