Molecule

ID:4977

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₁ClF₃N₅O₂
Molecular Mass
433.7711496
Exact Mass
433.05533696
Charge
0
InChI
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKey
FEGRQUWSKADGSP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1
Isomeric Smiles
n1cc(cnc1)NC(=O)c1c2c(ccc1Cl)c(no2)Nc1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.753066
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.041068
LogD (pH = 7.4)
4.023418
Log P
4.04132
Molar Refractivity
105.6037
Polarizability
38.44598
Polar Surface Area
92.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.05
LOG S
-3.99
Solubility (Water)
4.40e-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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