CAS RN: 1312992-24-7
DNQX disodiumsalt
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS1312992-24-7
- Purity/Analytical Methods: >99.0%
1312992-24-7 / disodium;6,7-dinitroquinoxaline-2,3-diolate
Basic Information
CAS
1312992-24-7
Multi CAS
No
Molecular Formula
C8H2N4Na2O6
Molecular Weight
296.100000
Exact Mass
295.976972
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])N=C(C(=N2)[O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C8H4N4O6.2Na/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7;;/h1-2H,(H,9,13)(H,10,14);;/q;2*+1/p-2
InChIKey
GPSBSOYURFUVKJ-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
51.74
TPSA
158.18
LogP / Solubility
WLOGP
-6.4
MLOGP
-5.62
XLogP3
-6.4
Consensus LogP
-6.14
Log S (ESOL)
2.12
Class (ESOL)
Highly soluble
Log S (Ali)
2.63
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.49
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)
-9.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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