Geometry & MOs

Info

ID:	231761
PubChem CID:	87574612
Reduced:	O3N4F5H13C17 (1)
Stoich.:	A3B4C5D13E17 (1)
Weight, g/mol:	388.214427
ΔH_f, kcal/mol:	-300.18
Dipole, Da:	2.82
IP(EA), eV:	-9.3(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(aminomethyl)-3-isothiocyanato-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CNC(=O)C2=CN3C(=NN(C3=O)CC(F)F)C=C2)OC(F)(F)F

DOS

IR

Vibrations