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CAS 892-21-7 3-NITROFLUORANTHENE molecular structure lightbox
CAS RN: 892-21-7

3-NITROFLUORANTHENE

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Batchno.20250111 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS892-21-7
  • Purity/Analytical Methods: >99.0%
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892-21-7 / 3-nitrofluoranthene

Standard CAS: 892-21-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
892-21-7
Multi CAS
No
Molecular Formula
C16H9NO2
Molecular Weight
247.250000
Exact Mass
247.063329
InChI
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
InChIKey
PIHGQKMEAMSUNA-UHFFFAOYSA-N

Physical Properties

Physical Description
Gold solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
75.03
TPSA
43.14

LogP / Solubility

WLOGP
4.4
MLOGP
3.87
XLogP3
4.7
Consensus LogP
4.32
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
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)
-1.11

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
2

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