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CAS 94764-55-3 3-NITRODIBENZOTHIOPHENE molecular structure lightbox
CAS RN: 94764-55-3

3-NITRODIBENZOTHIOPHENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS94764-55-3
  • Purity/Analytical Methods: >99.0%
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94764-55-3 / 3-nitrodibenzothiophene

Standard CAS: 94764-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94764-55-3
Multi CAS
No
Molecular Formula
C12H7NO2S
Molecular Weight
229.260000
Exact Mass
229.019750
InChI
InChI=1S/C12H7NO2S/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H
InChIKey
ZPEZGWPZHITXSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.99
TPSA
43.14

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
4.2
Consensus LogP
3.88
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.3

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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