Molecule

ID:5565

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉FN₄O
Molecular Mass
292.2672632
Exact Mass
292.07603915
Charge
0
InChI
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
InChIKey
JYAHFMKZJRVTDT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)C#N)Oc1c(F)ccc2c1c(C)n[nH]2
Isomeric Smiles
c12c(Oc3cc(cc(c3)C#N)C#N)c(ccc1[nH]nc2C)F
Calculated Properties
JChem
Acid pKa
14.327647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.78251
LogD (pH = 7.4)
2.7828548
Log P
2.7828593
Molar Refractivity
78.565
Polarizability
30.043722
Polar Surface Area
85.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-4.27
Solubility (Water)
1.58e-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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