CAS RN: 23856-15-7
1-benzoyl-5-nitroindazole
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251119 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927297
23856-15-7 / (5-nitroindazol-1-yl)-phenylmethanone
Basic Information
CAS
23856-15-7
Multi CAS
No
Molecular Formula
C14H9N3O3
Molecular Weight
267.240000
Exact Mass
267.064391
SMILES
C1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChI
InChI=1S/C14H9N3O3/c18-14(10-4-2-1-3-5-10)16-13-7-6-12(17(19)20)8-11(13)9-15-16/h1-9H
InChIKey
YOHMDFWMHMUDDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.56
TPSA
78.03
LogP / Solubility
WLOGP
2.63
MLOGP
2.33
XLogP3
2.9
Consensus LogP
2.62
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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