Geometry & MOs

Info

ID:	151961
PubChem CID:	56310795
Reduced:	SO3N4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	369.168856
ΔH_f, kcal/mol:	-87.8
Dipole, Da:	4.25
IP(EA), eV:	-8.43(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[(4-nitrophenyl)methyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=NC(=C(S2)C)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations