Geometry & MOs

Info

ID:	133704
PubChem CID:	51576619
Reduced:	N2O4H24C25 (1)
Stoich.:	A2B4C24D25 (1)
Weight, g/mol:	456.104119
ΔH_f, kcal/mol:	-93.54
Dipole, Da:	3.88
IP(EA), eV:	-8.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,7R)-3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C[C@@H]2[C@@H]3[C@@H]([C@@H](N2C4=CC=CC=C14)C(=O)C5=CC=CC=C5)C(=O)N(C3=O)CCOC

DOS

IR

Vibrations