Molecule

ID:30213

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₄O₂
Molecular Mass
222.1758832
Exact Mass
222.0553037
Charge
0
InChI
InChI=1S/C9H7FN4O2/c10-7-3-1-6(2-4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKey
BONKJFMYGUGBDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccc(cc1)F
Isomeric Smiles
n1n(nnc1c1ccc(cc1)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3788853
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.24804191
LogD (pH = 7.4)
-1.5919641
Log P
1.8618706
Molar Refractivity
74.9372
Polarizability
19.672857
Polar Surface Area
80.9
Rotatable Bonds
3
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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