Geometry & MOs

Info

ID:	424914
PubChem CID:	135124424
Reduced:	BrON2C10H15 (1)
Stoich.:	ABC2D10E15 (1)
Weight, g/mol:	570.180013
ΔH_f, kcal/mol:	-28.79
Dipole, Da:	2.03
IP(EA), eV:	-8.42(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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]propanoic acid

Drug info:

PubChemData

Smile

CCNC1=C(C(=C(C=C1OC)Br)C)N

DOS

IR

Vibrations