Geometry & MOs

Info

ID:	137210
PubChem CID:	52170478
Reduced:	N3O4C19H29 (1)
Stoich.:	A3B4C19D29 (1)
Weight, g/mol:	347.177982
ΔH_f, kcal/mol:	-113.03
Dipole, Da:	6.27
IP(EA), eV:	-9.31(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC[C@H](C1)CNCCC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations