Molecule

ID:98451

General Information
Structure
Molecular Formula
C₆F₅NO₂
Molecular Mass
213.061716
Exact Mass
212.98491935
Charge
0
InChI
InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey
INUOFQAJCYUOJR-UHFFFAOYSA-N
Canonic Smiles
Fc1c(F)c([N+](=O)[O-])c(c(c1F)F)F
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1F)F)F)F)F)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6267397
LogD (pH = 7.4)
2.6267397
Log P
2.6267397
Molar Refractivity
33.4605
Polarizability
11.844123
Polar Surface Area
43.14
Rotatable Bonds
1
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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