Geometry & MOs

Info

ID:	65300
PubChem CID:	29211956
Reduced:	N2O4C22H25 (1)
Stoich.:	A2B4C22D25 (1)
Weight, g/mol:	380.173607
ΔH_f, kcal/mol:	-55.02
Dipole, Da:	2.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.282951
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)C[NH+]3CCOC4=CC=CC=C4C3

DOS

IR

Vibrations