Geometry & MOs

Info

ID:	242482
PubChem CID:	96100342
Reduced:	O4N5C15H19 (1)
Stoich.:	A4B5C15D19 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-84.9
Dipole, Da:	2.96
IP(EA), eV:	-9.28(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R)-2-(2-methylphenyl)cyclopropyl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC(=NN1)[C@@H]2CN(CCO2)C(=O)C3=C(OC=N3)[C@H]4CCCO4

DOS

IR

Vibrations