Molecule

ID:35124

General Information
Structure
Molecular Formula
C₇H₃F₂NO₄
Molecular Mass
203.0998264
Exact Mass
203.00301402
Charge
0
InChI
InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
PDDHSNODMFIIRV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1F)C(=O)O)F
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)O)c(cc1)F)F
Calculated Properties
JChem
Acid pKa
1.9383571
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3881297
LogD (pH = 7.4)
-1.6682048
Log P
1.8562168
Molar Refractivity
40.0675
Polarizability
14.432939
Polar Surface Area
80.44
Rotatable Bonds
2
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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