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CAS 411206-92-3 4-(3-Nitrophenyl)benzaldehyde molecular structure lightbox
CAS RN: 411206-92-3

4-(3-Nitrophenyl)benzaldehyde

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  • Product code: starshine_CAS411206-92-3
  • Purity/Analytical Methods: >99.0%
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411206-92-3 / 4-(3-nitrophenyl)benzaldehyde

Standard CAS: 411206-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
411206-92-3
Multi CAS
No
Molecular Formula
C13H9NO3
Molecular Weight
227.210000
Exact Mass
227.058243
InChI
InChI=1S/C13H9NO3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H
InChIKey
WVNUEQVVKNIIMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
63.92
TPSA
60.21

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.3
Consensus LogP
3.03
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.92

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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