Geometry & MOs

Info

ID:	160974
PubChem CID:	57390406
Reduced:	FN3O3H20C21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	402.288243
ΔH_f, kcal/mol:	-118.2
Dipole, Da:	8.24
IP(EA), eV:	-9.43(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methylpiperazin-1-yl)butyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CCC(C1)N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CC=C3

DOS

IR

Vibrations