Geometry & MOs

Info

ID:	133746
PubChem CID:	51585890
Reduced:	O2N4C18H19 (1)
Stoich.:	A2B4C18D19 (1)
Weight, g/mol:	364.189926
ΔH_f, kcal/mol:	-2.89
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847396
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CN[N+]3=C2NC(=CC3=O)[C@@H]4CC(=O)N(C4)C

DOS

IR

Vibrations