Geometry & MOs

Info

ID:	189195
PubChem CID:	77825747
Reduced:	SO3N4C30H38 (1)
Stoich.:	AB3C4D30E38 (1)
Weight, g/mol:	515.14197
ΔH_f, kcal/mol:	-82.99
Dipole, Da:	7.5
IP(EA), eV:	-8.98(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[1-(2-bromo-4-methylphenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)CC2=CSC(=N2)CNC(=O)CC(C(=O)N3CCCC3C4=CC=CC(=C4)CN(C)C)O

DOS

IR

Vibrations