Molecule

ID:93001

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2
InChIKey
KUAWMWVXZMQZLD-UHFFFAOYSA-N
Canonic Smiles
O=C1CCOc2c1cc(cc2)[N+](=O)[O-]
Isomeric Smiles
O1c2ccc(cc2C(=O)CC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.879172
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.251548
LogD (pH = 7.4)
1.2515479
Log P
1.251548
Molar Refractivity
47.3848
Polarizability
17.811432
Polar Surface Area
69.44
Rotatable Bonds
1
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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