Geometry & MOs

Info

ID:	424849
PubChem CID:	135124181
Reduced:	N2O3C9H16 (1)
Stoich.:	A2B3C9D16 (1)
Weight, g/mol:	584.195663
ΔH_f, kcal/mol:	-140.78
Dipole, Da:	9.11
IP(EA), eV:	-9.64(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

Drug info:

PubChemData

Smile

CCC1CN(C(=O)CN(C1)C(=O)O)C

DOS

IR

Vibrations