Geometry & MOs

Info

ID:	307001
PubChem CID:	125264605
Reduced:	O2N3C14H19 (1)
Stoich.:	A2B3C14D19 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	-58.59
Dipole, Da:	4.67
IP(EA), eV:	-9.04(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3aS,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=CC=N1)CN2CC[C@@H]3[C@H]2CCC(=O)N3

DOS

IR

Vibrations