Molecule

ID:4550

General Information
Structure
Molecular Formula
C₂₅H₁₆F₂N₄O₃
Molecular Mass
458.4163464
Exact Mass
458.11904683
Charge
0
InChI
InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
InChIKey
OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2
Isomeric Smiles
c1(cc(ccc1Oc1c2cc[nH]c2ncc1)NC(=O)c1c(=O)n(ccc1)c1ccc(cc1)F)F
Calculated Properties
JChem
Acid pKa
13.096559
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8422377
LogD (pH = 7.4)
3.952633
Log P
3.9542842
Molar Refractivity
122.627
Polarizability
45.483498
Polar Surface Area
87.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.31
LOG S
-5.42
Solubility (Water)
1.73e-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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