CAS RN: 1195763-37-1
Basolite F300
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- Product code: starshine_CAS1195763-37-1
- Purity/Analytical Methods: >99.0%
1195763-37-1 / benzene-1,3,5-tricarboxylate;iron(3+)
benzene-1,3,5-tricarboxylic acid;iron | MIL-100(Fe) | C9H6FeO6
Basic Information
CAS
1195763-37-1
Multi CAS
Yes
Molecular Formula
C9H3FeO6
Molecular Weight
262.960000
Exact Mass
262.927898
SMILES
C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].[Fe+3]
InChI
InChI=1S/C9H6O6.Fe/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);/q;+3/p-3
InChIKey
UTYFBNKMZYRAFO-UHFFFAOYSA-K
Synonyms
benzene-1,3,5-tricarboxylic acid;iron
MIL-100(Fe)
C9H6FeO6
SCHEMBL11969969
F987920
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
39.43
TPSA
120.39
LogP / Solubility
WLOGP
-3.23
MLOGP
-2.83
XLogP3
-3.23
Consensus LogP
-3.1
Log S (ESOL)
0.48
Class (ESOL)
Highly soluble
Log S (Ali)
0.61
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.95
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)
-6.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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