chempirical

Necrostatin-1

C13H13N3OSCAS 4311-88-0259.33 g/mol

Open in Covalent MOL file
NOHNSNH
AmideLactam

Properties

Molecular formula
C13H13N3OS
Molar mass
259.33 g/mol
Exact mass
259.0779 Da
logP
1.43Crippen estimate
Polar surface area
48.1 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4311-88-0
SMILES
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32
InChIKey
TXUWMXQFNYDOEZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)

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Work with Necrostatin-1

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Methyl-L-tryptophan526-31-854 % similar N-(Hydroxymethylidene)tryptophan16108-03-549 % similar Valyltryptophan24587-37-948 % similar Indole-3-lactic acid1821-52-946 % similar Indoleacetyl phenylalanine57105-50-746 % similar D-Tryptophan153-94-645 % similar (±)-Tryptophan54-12-645 % similar Tryptophan73-22-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook