Geometry & MOs

Info

ID:	449791
PubChem CID:	135301498
Reduced:	NOSC6H13 (1)
Stoich.:	ABCD6E13 (1)
Weight, g/mol:	509.230601
ΔH_f, kcal/mol:	-29.94
Dipole, Da:	4.23
IP(EA), eV:	-8.48(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]azocane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)/C=C/[S@@](=O)N

DOS

IR

Vibrations