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CAS 5555-32-8 N-(Cyanomethyl)-4-nitrobenzamide molecular structure lightbox
CAS RN: 5555-32-8

N-(Cyanomethyl)-4-nitrobenzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS5555-32-8
  • Purity/Analytical Methods: >99.0%
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5555-32-8 / N-(cyanomethyl)-4-nitrobenzamide

Standard CAS: 5555-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5555-32-8
Multi CAS
No
Molecular Formula
C9H7N3O3
Molecular Weight
205.170000
Exact Mass
205.048741
InChI
InChI=1S/C9H7N3O3/c10-5-6-11-9(13)7-1-3-8(4-2-7)12(14)15/h1-4H,6H2,(H,11,13)
InChIKey
XSCPWDNADRIBGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.04
TPSA
96.03

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
0.8
Consensus LogP
0.8
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.37

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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