Geometry & MOs

Info

ID:	152503
PubChem CID:	56311445
Reduced:	SN4O4C21H26 (1)
Stoich.:	AB4C4D21E26 (1)
Weight, g/mol:	416.161518
ΔH_f, kcal/mol:	-131.22
Dipole, Da:	4.28
IP(EA), eV:	-8.6(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-[(5-chloropyridin-2-yl)amino]-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=C(C=CS2)C(=O)N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations