Geometry & MOs

Info

ID:	135745
PubChem CID:	51926132
Reduced:	ClOSN3C15H19 (1)
Stoich.:	ABCD3E15F19 (1)
Weight, g/mol:	287.188529
ΔH_f, kcal/mol:	37.22
Dipole, Da:	18.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782470
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-N-cycloheptyl-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)[C@H]2CCC[NH+]2CC3=C(SN=N3)Cl

DOS

IR

Vibrations