Geometry & MOs

Info

ID:	179535
PubChem CID:	76495113
Reduced:	SN2O7C22H25 (1)
Stoich.:	AB2C7D22E25 (1)
Weight, g/mol:	332.140389
ΔH_f, kcal/mol:	-156.37
Dipole, Da:	10.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761846
Charge, e:	0

Chem-info

IUPAC name:

5-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]pyrazolidine-3,4-diamine

Drug info:

PubChemData

Smile

CC1CC(C[N+]1(C(=O)O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)OC

DOS

IR

Vibrations