Geometry & MOs

Info

ID:	134105
PubChem CID:	51644582
Reduced:	ON5C23H37 (1)
Stoich.:	AB5C23D37 (1)
Weight, g/mol:	400.307636
ΔH_f, kcal/mol:	-13.35
Dipole, Da:	5.47
IP(EA), eV:	-8.8(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations