Geometry & MOs

Info

ID:	194973
PubChem CID:	78615249
Reduced:	SO2N3C21H22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	409.139961
ΔH_f, kcal/mol:	35.39
Dipole, Da:	12.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924677
Charge, e:	-1

Chem-info

IUPAC name:

3-(1,3-benzoxazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoate

Drug info:

PubChemData

Smile

CC(C)C(C1=CC=CC=C1)[NH2+]CC2=NC(=O)C3C(=CSC3=N2)C4=CC=CO4

DOS

IR

Vibrations