Geometry & MOs

Info

ID:	285150
PubChem CID:	104098377
Reduced:	SN3O4C13H13 (1)
Stoich.:	AB3C4D13E13 (1)
Weight, g/mol:	300.068097
ΔH_f, kcal/mol:	-31.65
Dipole, Da:	6.7
IP(EA), eV:	-9.39(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-nitrothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N)NCC2=CC=C(S2)[N+](=O)[O-]

DOS

IR

Vibrations