Geometry & MOs

Info

ID:	190162
PubChem CID:	77959951
Reduced:	BNO5H31C33 (1)
Stoich.:	ABC5D31E33 (1)
Weight, g/mol:	357.230394
ΔH_f, kcal/mol:	-81.43
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755205
Charge, e:	0

Chem-info

IUPAC name:

2-[(1-amino-2-ethyl-2-methyl-3-oxocyclopentyl)methyl]-8-(1-methoxybutan-2-yl)spiro[2.5]octa-1,4,7-trien-6-one

Drug info:

PubChemData

Smile

[B](C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)CC(=O)O)CN(C3CCC4=CC=CC=C34)C(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations