Geometry & MOs

Info

ID:	134106
PubChem CID:	51644583
Reduced:	ON5C23H38 (1)
Stoich.:	AB5C23D38 (1)
Weight, g/mol:	399.299811
ΔH_f, kcal/mol:	8.46
Dipole, Da:	7.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776744
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1CC1)[NH+](CC2CCCCC2)CC3=NN=C4N3C5CCCCC5C(=O)N4C

DOS

IR

Vibrations