Molecule

ID:5764

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃FN₄O₂
Molecular Mass
324.3091232
Exact Mass
324.1022539
Charge
0
InChI
InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
InChIKey
ZMWYSLJBNJUCRK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1
Isomeric Smiles
Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
9.908831
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.9897354
LogD (pH = 7.4)
2.9884744
Log P
2.9897516
Molar Refractivity
90.6568
Polarizability
32.067524
Polar Surface Area
86.88
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-4.13
Solubility (Water)
2.42e-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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