Molecule

ID:5365

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀FN₅O
Molecular Mass
283.2605032
Exact Mass
283.08693819
Charge
0
InChI
InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
InChIKey
GAKOBKPDJJGRIL-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1
Isomeric Smiles
Fc1cc(ccc1)C(=O)Nc1cccc(c1)c1nnn[nH]1
Calculated Properties
JChem
Acid pKa
4.2761927
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3883985
LogD (pH = 7.4)
0.8893954
Log P
2.4883926
Molar Refractivity
89.1701
Polarizability
27.960138
Polar Surface Area
83.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-3.53
Solubility (Water)
8.44e-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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