Geometry & MOs

Info

ID:	133374
PubChem CID:	51517114
Reduced:	ClON4C18H18 (1)
Stoich.:	ABC4D18E18 (1)
Weight, g/mol:	299.114415
ΔH_f, kcal/mol:	65.53
Dipole, Da:	2.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884089
Charge, e:	-1

Chem-info

IUPAC name:

(6S,7S)-6-ethoxycarbonyl-2-methyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-olate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)[C@@H]2C[C@@H]([N+]3=C(N2)N=CN3)C4=CC=CC=C4Cl

DOS

IR

Vibrations