Molecule

ID:7623

General Information
Structure
Molecular Formula
C₇H₄FNO₄
Molecular Mass
185.1093632
Exact Mass
185.01243583
Charge
0
InChI
InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
ICXSHFWYCHJILC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)O)F
Isomeric Smiles
c1c(ccc(c1C(=O)O)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6910605
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0204366
LogD (pH = 7.4)
-1.788143
Log P
1.7135148
Molar Refractivity
39.8511
Polarizability
14.5115595
Polar Surface Area
80.44
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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