Geometry & MOs

Info

ID:	313656
PubChem CID:	126616811
Reduced:	F2N5C27H27 (1)
Stoich.:	A2B5C27D27 (1)
Weight, g/mol:	327.252192
ΔH_f, kcal/mol:	-1.01
Dipole, Da:	3.57
IP(EA), eV:	-9.02(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-N-[2-(2-aminopropanoylamino)-3-hydroxypropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C1C(CC1(F)F)NCC2=CC3=C(CC(C3)(CN)C4=CC=CC(=C4)C5=C6C=CNC6=NC=N5)C=C2

DOS

IR

Vibrations