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CAS 1782957-87-2 9H-Carbazole-3,6-dicarboxaldehyde, 9-(4-formylphenyl)- molecular structure lightbox
CAS RN: 1782957-87-2

9H-Carbazole-3,6-dicarboxaldehyde, 9-(4-formylphenyl)-

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  • Product code: starshine_CAS1782957-87-2
  • Purity/Analytical Methods: >99.0%
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1782957-87-2 / 9-(4-formylphenyl)carbazole-3,6-dicarbaldehyde

Standard CAS: 1782957-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1782957-87-2
Multi CAS
No
Molecular Formula
C21H13NO3
Molecular Weight
327.300000
Exact Mass
327.089543
SMILES
C1=CC(=CC=C1C=O)N2C3=C(C=C(C=C3)C=O)C4=C2C=CC(=C4)C=O
InChI
InChI=1S/C21H13NO3/c23-11-14-1-5-17(6-2-14)22-20-7-3-15(12-24)9-18(20)19-10-16(13-25)4-8-21(19)22/h1-13H
InChIKey
CZEKEUAMHFUPDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
19
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
96.94
TPSA
56.14

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3.4
Consensus LogP
3.78
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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