Geometry & MOs

Info

ID:	444452
PubChem CID:	135262486
Reduced:	ClNSO4H12C13 (1)
Stoich.:	ABCD4E12F13 (1)
Weight, g/mol:	415.247107
ΔH_f, kcal/mol:	-121.57
Dipole, Da:	2.99
IP(EA), eV:	-9.87(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[5-methyl-1-(oxan-2-yl)-3-oxo-2H-indazol-6-yl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C2C=CC=NC2=C(C=C1C(=O)OC)Cl

DOS

IR

Vibrations