Molecule

ID:12308

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,11H/b8-5+
InChIKey
ITSOOOACTGSLMS-VMPITWQZSA-N
Canonic Smiles
O/C=C(/c1ccc(cc1)[N+](=O)[O-])\C=O
Isomeric Smiles
C(=O)/C(=C\O)/c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.36906
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3861605
LogD (pH = 7.4)
1.0753528
Log P
1.3919905
Molar Refractivity
50.1205
Polarizability
18.293108
Polar Surface Area
83.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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