Molecule

ID:33826

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₂N₂O
Molecular Mass
210.1801264
Exact Mass
210.06046933
Charge
0
InChI
InChI=1S/C10H8F2N2O/c11-9(12)8-3-6(5-1-2-5)7(4-13)10(15)14-8/h3,5,9H,1-2H2,(H,14,15)
InChIKey
ZZRWYNRJHHTMGI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(cc1C1CC1)C(F)F
Isomeric Smiles
c1(c(cc(nc1O)C(F)F)C1CC1)C#N
Calculated Properties
JChem
Acid pKa
9.774846
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2298665
LogD (pH = 7.4)
2.2280874
Log P
2.2298892
Molar Refractivity
49.036
Polarizability
18.014326
Polar Surface Area
56.91
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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