Geometry & MOs

Info

ID:	152185
PubChem CID:	56311057
Reduced:	ClN3O5C23H28 (1)
Stoich.:	AB3C5D23E28 (1)
Weight, g/mol:	447.22704
ΔH_f, kcal/mol:	-167.79
Dipole, Da:	9.3
IP(EA), eV:	-8.29(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC(=C(C=C2OC)OC)Cl)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations