Molecule

ID:98809

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-8-2-1-6(4-9(12)13)3-7(8)5-11/h1-3H,4H2,(H,12,13)
InChIKey
DOBONCGSXZWPIJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)CC(=O)O
Isomeric Smiles
OC(=O)Cc1cc(c(cc1)F)C#N
Calculated Properties
JChem
Acid pKa
3.0561457
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8013515
LogD (pH = 7.4)
-1.8577433
Log P
1.6097922
Molar Refractivity
43.3036
Polarizability
16.11596
Polar Surface Area
61.09
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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