Geometry & MOs

Info

ID:	195913
PubChem CID:	78748547
Reduced:	N2O5H18C20 (1)
Stoich.:	A2B5C18D20 (1)
Weight, g/mol:	413.129694
ΔH_f, kcal/mol:	-127.5
Dipole, Da:	4.68
IP(EA), eV:	-9.29(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C(=O)C1=CC=C(C=C1)OC)OC(=O)C2=CC=C(C=C2)NC(=O)CC#N

DOS

IR

Vibrations