Geometry & MOs

Info

ID:	134104
PubChem CID:	51644536
Reduced:	FNSO3H18C19 (1)
Stoich.:	ABCD3E18F19 (1)
Weight, g/mol:	399.299811
ΔH_f, kcal/mol:	-80.3
Dipole, Da:	2.9
IP(EA), eV:	-9.19(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[cyclohexylmethyl-[(1S)-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](C1=CC=CS1)N(C)C(=O)C2=CC=C(O2)COC3=CC=C(C=C3)F

DOS

IR

Vibrations