Molecule

ID:5572

General Information
Structure
Molecular Formula
C₁₄H₉F₂N₃
Molecular Mass
257.2381664
Exact Mass
257.07645374
Charge
0
InChI
InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
InChIKey
YJCHZVXSPFPKMX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F
Isomeric Smiles
c1cc(ccc1c1c[nH]nc1c1ccnc(c1)F)F
Calculated Properties
JChem
Acid pKa
14.97577
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4193256
LogD (pH = 7.4)
3.419392
Log P
3.419393
Molar Refractivity
68.9364
Polarizability
27.434135
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.37
LOG S
-4.0
Solubility (Water)
2.60e-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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