Geometry & MOs

Info

ID:	190155
PubChem CID:	77959944
Reduced:	BNO5H33C34 (1)
Stoich.:	ABC5D33E34 (1)
Weight, g/mol:	516.262422
ΔH_f, kcal/mol:	-87.14
Dipole, Da:	2.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998748
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-[[4-acetamido-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenyl]methyl]phenyl]acetate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations