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CAS 55534-89-9 NICKEL 1,1,1-TRIFLUORO 2,4-PENTANEDIONATE molecular structure lightbox
CAS RN: 55534-89-9

NICKEL 1,1,1-TRIFLUORO 2,4-PENTANEDIONATE

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  • Product code: starshine_CAS55534-89-9
  • Purity/Analytical Methods: >99.0%
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55534-89-9 / nickel(2+);bis(1,1,1-trifluoro-4-oxopent-2-en-2-olate);dihydrate

Standard CAS: 55534-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55534-89-9
Multi CAS
Yes
Molecular Formula
C10F6H12INO6
Molecular Weight
400.880000
Exact Mass
399.989149
InChI
InChI=1S/2C5H5F3O2.Ni.2H2O/c2*1-3(9)2-4(10)5(6,7)8;;;/h2*2,10H,1H3;;2*1H2/q;;+2;;/p-2
InChIKey
SGQCBHADJHECLA-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.87
TPSA
143.26

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.76
XLogP3
-0.89
Consensus LogP
-0.85
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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