Molecule

ID:51663

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉FN₂
Molecular Mass
176.1902632
Exact Mass
176.07497652
Charge
0
InChI
InChI=1S/C10H9FN2/c1-2-3-7-8-4-5-12-10(8)13-6-9(7)11/h2,4-6H,1,3H2,(H,12,13)
InChIKey
HEFTUUKTEVFJJF-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(F)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1CC=C)cc[nH]2)F
Calculated Properties
JChem
Acid pKa
15.182653
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.463028
LogD (pH = 7.4)
2.4630697
Log P
2.4630702
Molar Refractivity
49.4439
Polarizability
18.90598
Polar Surface Area
28.68
Rotatable Bonds
2
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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