Geometry & MOs

Info

ID:	402041
PubChem CID:	135053994
Reduced:	N3O5C19H28 (1)
Stoich.:	A3B5C19D28 (1)
Weight, g/mol:	390.169191
ΔH_f, kcal/mol:	-167.78
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845808
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-3-(benzotriazol-1-yl)-1-(2-methylphenyl)-3-oxopropyl]-4-propan-2-yl-2H-1,3-oxazol-5-one

Drug info:

PubChemData

Smile

CC(C)(C)O/C(=C(/[C@@H](C1=CC=C(C=C1)OC)NC(=O)OC(C)(C)C)\[N+]#N)/O

DOS

IR

Vibrations