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CAS 1800465-14-8 5-(9H-carbazol-9-yl)-1,3-Benzenedicarboxylic acid molecular structure lightbox
CAS RN: 1800465-14-8

5-(9H-carbazol-9-yl)-1,3-Benzenedicarboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINH887427
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1800465-14-8 / 5-carbazol-9-ylbenzene-1,3-dicarboxylic acid

Standard CAS: 1800465-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800465-14-8
Multi CAS
No
Molecular Formula
C20H13NO4
Molecular Weight
331.300000
Exact Mass
331.084458
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C20H13NO4/c22-19(23)12-9-13(20(24)25)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-11H,(H,22,23)(H,24,25)
InChIKey
FSBOFYVDIUYNAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
19
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.7
TPSA
79.53

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
4
Consensus LogP
3.96
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-1.77

Drug-likeness / Medicinal Chemistry

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

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