Geometry & MOs

Info

ID:	279760
PubChem CID:	103845045
Reduced:	SCl2N2C13H18 (1)
Stoich.:	AB2C2D13E18 (1)
Weight, g/mol:	322.236876
ΔH_f, kcal/mol:	0.45
Dipole, Da:	2.06
IP(EA), eV:	-8.64(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[(2-ethylpyrazol-3-yl)methylamino]azepane-1-carboxylate

Drug info:

PubChemData

Smile

C1CSCCN1CCNCC2=C(C=CC(=C2)Cl)Cl

DOS

IR

Vibrations