Molecule

ID:98151

General Information
Structure
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-3,10H,4H2
InChIKey
RHZFPVDHVXUSND-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)cccc1[N+](=O)[O-]
Isomeric Smiles
OCc1c(cccc1[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
13.863444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2885822
LogD (pH = 7.4)
1.288582
Log P
1.2885822
Molar Refractivity
40.415
Polarizability
14.494209
Polar Surface Area
66.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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