SCS-C002293

Imidacloprid

Pathway: Alkaloids

Chemical Structure

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Source Information

N/A

South China Sea

Master's thesis, Jinan University.

Drug-likeness (Lipinski Ro5)

Molecular Weight

255.7 Da

Threshold ≤ 500

ALogP

0.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H10ClN5O2

Molecular Weight:

255.6600 Da

SMILES:

O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1

InChIKey:

                        YWTYJOPNNQFBPC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

Calculated Properties

ALogP:

0.688 lipophilicity

TPSA:

83.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002293

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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