CAS RN: 882977-00-6
Ni-MOF-74
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS882977-00-6
- Purity/Analytical Methods: >99.0%
882977-00-6 / 2,5-dioxidoterephthalate;bis(nickel(2+));dihydrate
Basic Information
CAS
882977-00-6
Multi CAS
Yes
Molecular Formula
C8H6I2NO8
Molecular Weight
347.510000
Exact Mass
345.876950
InChI
InChI=1S/C8H6O6.2Ni.2H2O/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;;;;/h1-2,9-10H,(H,11,12)(H,13,14);;;2*1H2/q;2*+2;;/p-4
InChIKey
LOUSNVOVQYIDKZ-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
41.22
TPSA
189.38
LogP / Solubility
WLOGP
-5.09
MLOGP
-4.46
XLogP3
-5.09
Consensus LogP
-4.88
Log S (ESOL)
1.1
Class (ESOL)
Highly soluble
Log S (Ali)
1.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.07
Class (SILICOS-IT)
Highly 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)
-8.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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