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CAS 889958-30-9 9-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid molecular structure lightbox
CAS RN: 889958-30-9

9-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 1g Out of stock 8-10 business days Inquiry
  • Product code: LINH926607
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889958-30-9 / 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid

Standard CAS: 889958-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889958-30-9
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
InChI
InChI=1S/C12H12O3/c13-11-4-2-1-3-8-5-6-9(12(14)15)7-10(8)11/h5-7H,1-4H2,(H,14,15)
InChIKey
MUIQSPLDRIXVGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.29
TPSA
54.37

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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