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CAS 1267804-17-0 5,7-disulfonaphthalene-1,4-dicarboxylic acid molecular structure lightbox
CAS RN: 1267804-17-0

5,7-disulfonaphthalene-1,4-dicarboxylic acid

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  • Product code: starshine_CAS1267804-17-0
  • Purity/Analytical Methods: >99.0%
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1267804-17-0 / 5,7-disulfonaphthalene-1,4-dicarboxylic acid

Standard CAS: 1267804-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267804-17-0
Multi CAS
No
Molecular Formula
C12H8O10S2
Molecular Weight
376.300000
Exact Mass
375.955889
SMILES
C1=CC(=C2C(=CC(=CC2=C1C(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C12H8O10S2/c13-11(14)6-1-2-7(12(15)16)10-8(6)3-5(23(17,18)19)4-9(10)24(20,21)22/h1-4H,(H,13,14)(H,15,16)(H,17,18,19)(H,20,21,22)
InChIKey
QLWFPXSURFRHGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
77.5
TPSA
183.34

LogP / Solubility

WLOGP
0.73
MLOGP
0.66
XLogP3
-0.3
Consensus LogP
0.36
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-4.5

Drug-likeness / Medicinal Chemistry

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

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