Molecule

ID:5462

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀FN₃
Molecular Mass
239.2477032
Exact Mass
239.08587556
Charge
0
InChI
InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
InChIKey
BILJSHVAAVZERY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1n[nH]cc1c1ccncc1
Isomeric Smiles
c1nccc(c1)c1c[nH]nc1c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.956636
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8598402
LogD (pH = 7.4)
2.8824623
Log P
2.8827603
Molar Refractivity
67.7053
Polarizability
27.825798
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.04
LOG S
-3.43
Solubility (Water)
8.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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