Geometry & MOs

Info

ID:	223452
PubChem CID:	85335065
Reduced:	NOSC22H37 (1)
Stoich.:	ABCD22E37 (1)
Weight, g/mol:	365.185175
ΔH_f, kcal/mol:	-92.7
Dipole, Da:	2.62
IP(EA), eV:	-8.88(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-N-[5-methyl-6-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,3a-dihydropyrazolo[3,4-b]pyridin-3-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2NCCCS)CC=C4C3(CCC(C4)O)C

DOS

IR

Vibrations