Geometry & MOs

Info

ID:	427323
PubChem CID:	135157159
Reduced:	SF2N7O11C58H65 (1)
Stoich.:	AB2C7D11E58F65 (1)
Weight, g/mol:	398.12051
ΔH_f, kcal/mol:	-408.32
Dipole, Da:	7.76
IP(EA), eV:	-8.72(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[4-(3-bromopropoxy)phenyl]piperazine-1-carboxylate

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCCOCCCOC4=CC5=NC=CC(=C5C=C4OC)OC6=C(C=C(C=C6)N(C7=CC=C(C=C7)F)C(=O)C8(CC8)C(=O)N)F)O

DOS

IR

Vibrations