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CAS 957509-32-9 2-NITROBENZALDEHYDE SEMICARBAZONE-13C, 15N2 molecular structure lightbox
CAS RN: 957509-32-9

2-NITROBENZALDEHYDE SEMICARBAZONE-13C, 15N2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS957509-32-9
  • Purity/Analytical Methods: >99.0%
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957509-32-9 / [(E)-(2-nitrophenyl)methylideneamino](13C)urea

Standard CAS: 957509-32-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957509-32-9
Multi CAS
Yes
Molecular Formula
C8H8N4O3
Molecular Weight
211.150000
Exact Mass
211.057065
InChI
InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+/i8+1,10+1,11+1
InChIKey
OEOKLBSECDAYSM-BNWBFHBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.41
TPSA
110.62

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
1
Consensus LogP
0.71
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

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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