Geometry & MOs

Info

ID:	238635
PubChem CID:	92763991
Reduced:	N3O3H14C17 (1)
Stoich.:	A3B3C14D17 (1)
Weight, g/mol:	352.124549
ΔH_f, kcal/mol:	51.97
Dipole, Da:	8.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984652
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-2-phenylacetic acid

Drug info:

PubChemData

Smile

C1[C@@H](C(=NO1)C2=CC=CC=C2)C3=[N+](NOC3=O)C4=CC=CC=C4

DOS

IR

Vibrations