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CAS 136623-01-3 NS 102 molecular structure lightbox
CAS RN: 136623-01-3

NS 102

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260127 100mg In stock Shanghai Inquiry
Batchno.20250119 10mg In stock Shanghai Inquiry
Batchno.20250205 1mg In stock Shanghai Inquiry
Batchno.20260409 25mg In stock Shanghai Inquiry
Batchno.20260414 50mg In stock Shanghai Inquiry
Batchno.20251120 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS136623-01-3
  • Purity/Analytical Methods: >99.0%
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136623-01-3 / 5-nitro-3-nitroso-6,7,8,9-tetrahydro-1H-benzo[g]indol-2-ol

Standard CAS: 136623-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136623-01-3
Multi CAS
No
Molecular Formula
C12H11N3O4
Molecular Weight
261.230000
Exact Mass
261.074956
SMILES
C1CCC2=C3C(=CC(=C2C1)[N+](=O)[O-])C(=C(N3)O)N=O
InChI
InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,13,16H,1-4H2
InChIKey
SADZJARZJNQZHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.71
TPSA
108.59

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

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