Geometry & MOs

Info

ID:	133600
PubChem CID:	51560731
Reduced:	O2N4C8H15 (1)
Stoich.:	A2B4C8D15 (1)
Weight, g/mol:	318.205576
ΔH_f, kcal/mol:	-57.93
Dipole, Da:	5.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991701
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxycyclohexyl)-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=NC(=O)C(=C(N1)N)C[NH2+]CCO

DOS

IR

Vibrations