Geometry & MOs

Info

ID:	219648
PubChem CID:	85164276
Reduced:	SN2O8C26H36 (1)
Stoich.:	AB2C8D26E36 (1)
Weight, g/mol:	537.173881
ΔH_f, kcal/mol:	-318.37
Dipole, Da:	6.46
IP(EA), eV:	-9.41(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(diethoxyphosphorylmethyl)phenyl]-7-methyl-5-oxo-4-phenyl-1,2-dihydro-3-benzothiepine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCNC(=O)C(C(C)C)NC(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations