Geometry & MOs

Info

ID:	214239
PubChem CID:	84974756
Reduced:	O4N5C21H30 (1)
Stoich.:	A4B5C21D30 (1)
Weight, g/mol:	400.082599
ΔH_f, kcal/mol:	-146.82
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756646
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCC[N+]1=C(C(C(=O)N(C1=O)C)C(=O)CN(C)CC(=O)NC2=CC=CC=C2CC)N

DOS

IR

Vibrations