Geometry & MOs

Info

ID:	436672
PubChem CID:	135207329
Reduced:	O4N7C36H49 (1)
Stoich.:	A4B7C36D49 (1)
Weight, g/mol:	490.1654
ΔH_f, kcal/mol:	-123.22
Dipole, Da:	8.14
IP(EA), eV:	-8.59(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[6-bromo-6-[6-hydroxyhexyl-(2,2,2-trifluoroacetyl)amino]hexyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC=NC(=N5)N6CCOCC6)C=C3

DOS

IR

Vibrations