Molecule

ID:45504

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FN₂O
Molecular Mass
230.2376432
Exact Mass
230.0855412
Charge
0
InChI
InChI=1S/C13H11FN2O/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,15H2,(H,16,17)
InChIKey
PXDSPSVHSIFKEQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.409171
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3787618
LogD (pH = 7.4)
2.3789008
Log P
2.3789065
Molar Refractivity
66.5083
Polarizability
23.736292
Polar Surface Area
55.12
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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