Geometry & MOs

Info

ID:	152188
PubChem CID:	56311061
Reduced:	SO4N5C21H27 (1)
Stoich.:	AB4C5D21E27 (1)
Weight, g/mol:	456.217284
ΔH_f, kcal/mol:	-103.27
Dipole, Da:	5.75
IP(EA), eV:	-8.54(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NNC(=O)CC2=NC(=CS2)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations