Molecule

ID:2586

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀Cl₂F₂N₄O
Molecular Mass
489.3446064
Exact Mass
488.09822308
Charge
0
InChI
InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
InChIKey
YAWZIQKDHQIHOS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1
Isomeric Smiles
c12c(cc(cc1N(C(=O)NC2)c1c(cccc1Cl)Cl)N1CCNCC1)c1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
15.37894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.091004
LogD (pH = 7.4)
3.6195014
Log P
5.0871725
Molar Refractivity
126.3051
Polarizability
48.55601
Polar Surface Area
47.61
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.93
LOG S
-4.92
Solubility (Water)
5.92e-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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