Molecule

ID:4648

General Information
Structure
Molecular Formula
C₂₀H₁₆F₂N₄O₃
Molecular Mass
398.3628464
Exact Mass
398.11904683
Charge
0
InChI
InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
InChIKey
USBSTVPJNQLYEM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)N)NC(=O)Cc1ccc(cc1)F
Isomeric Smiles
c1cc(ccc1CC(=O)NC(=O)Nc1ccc(c(c1)F)Oc1ccnc(c1)N)F
Calculated Properties
JChem
Acid pKa
10.633384
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6466298
LogD (pH = 7.4)
2.673925
Log P
3.033909
Molar Refractivity
103.4161
Polarizability
37.852207
Polar Surface Area
106.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.05
LOG S
-5.04
Solubility (Water)
3.66e-03 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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