Geometry & MOs

Info

ID:	174891
PubChem CID:	75826722
Reduced:	ClN2O6H13C23 (1)
Stoich.:	AB2C6D13E23 (1)
Weight, g/mol:	438.208947
ΔH_f, kcal/mol:	-46.54
Dipole, Da:	7.18
IP(EA), eV:	-9.31(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-adamantyl)-2-[(1,5-dicyano-4-oxo-3-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C(C(=NC3=CC(=CC=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C2=O)Cl

DOS

IR

Vibrations