CAS RN: 255367-66-9

MOF 5

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  • Product code: starshine_CAS255367-66-9
  • Purity/Analytical Methods: >99.0%
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255367-66-9 / tetrazinc;oxygen(2-);terephthalate

Standard CAS: 255367-66-9 Multi CAS: No

Basic Information

CAS
255367-66-9
Multi CAS
No
Molecular Formula
C24H12O13Zn4
Molecular Weight
769.900000
Exact Mass
769.736950
SMILES
C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChI
InChI=1S/3C8H6O4.O.4Zn/c3*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;/h3*1-4H,(H,9,10)(H,11,12);;;;;/q;;;-2;4*+2/p-6
InChIKey
SCFFCUFNAPBOJV-UHFFFAOYSA-H

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
12
Molar refractivity
106
TPSA
269.28

LogP / Solubility

WLOGP
-4.89
MLOGP
-4.23
XLogP3
-4.89
Consensus LogP
-4.67
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.33
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)
-10.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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