Geometry & MOs

Info

ID:	170053
PubChem CID:	75189698
Reduced:	ClOSN6C29H31 (1)
Stoich.:	ABCD6E29F31 (1)
Weight, g/mol:	437.08379
ΔH_f, kcal/mol:	93.99
Dipole, Da:	9.34
IP(EA), eV:	-8.33(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]acetate

Drug info:

PubChemData

Smile

C1CN(CCN1CCCNC(=O)C2=CC=C(C=C2)CNC3=NC(=S)N=C4C3C=CC=C4)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations