Geometry & MOs

Info

ID:	177432
PubChem CID:	76184894
Reduced:	O7C35H46 (1)
Stoich.:	A7B35C46 (1)
Weight, g/mol:	358.05282
ΔH_f, kcal/mol:	-242.43
Dipole, Da:	3.46
IP(EA), eV:	-8.68(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-bromo-4-hydroxy-2-oxo-5,6,8,9-tetrahydro-4aH-pyrido[2,3-d]azepine-7-carboxylate

Drug info:

PubChemData

Smile

CCC1CC23C(=O)C(=C(C4(C5CCC(C(C5C=CC4CC=CCC(=CC2(C=C1C(=O)OC)C)C)O)C)CC)O)C(=O)O3

DOS

IR

Vibrations