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CAS 213542-01-9 5-Chloro-3-nitro-1H-indole molecular structure lightbox
CAS RN: 213542-01-9

5-Chloro-3-nitro-1H-indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC889040
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213542-01-9 / 5-chloro-3-nitro-1H-indole

Standard CAS: 213542-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213542-01-9
Multi CAS
No
Molecular Formula
C8H5ClN2O2
Molecular Weight
196.590000
Exact Mass
196.003955
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)[N+](=O)[O-]
InChI
InChI=1S/C8H5ClN2O2/c9-5-1-2-7-6(3-5)8(4-10-7)11(12)13/h1-4,10H
InChIKey
COCDVZRHARWGKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.96
TPSA
58.93

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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