CAS RN: 885519-61-9
6-Nitro-1H-indazol-4-carboxylic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS885519-61-9
- Purity/Analytical Methods: >99.0%
885519-61-9 / 6-nitro-1H-indazole-4-carboxylic acid
Basic Information
CAS
885519-61-9
Multi CAS
No
Molecular Formula
C8H5N3O4
Molecular Weight
207.140000
Exact Mass
207.028006
InChI
InChI=1S/C8H5N3O4/c12-8(13)5-1-4(11(14)15)2-7-6(5)3-9-10-7/h1-3H,(H,9,10)(H,12,13)
InChIKey
YAHBWBBCYGPFHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.71
TPSA
109.12
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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