Geometry & MOs

Info

ID:	151967
PubChem CID:	56310801
Reduced:	SN5O5C23H31 (1)
Stoich.:	AB5C5D23E31 (1)
Weight, g/mol:	446.09535
ΔH_f, kcal/mol:	-153.83
Dipole, Da:	0.5
IP(EA), eV:	-8.73(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[(5-bromopyridin-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC(=NN2C3CCS(=O)(=O)C3)C)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations