Geometry & MOs

Info

ID:	83125
PubChem CID:	49857178
Reduced:	NSO13C44H55 (1)
Stoich.:	ABC13D44E55 (1)
Weight, g/mol:	288.127406
ΔH_f, kcal/mol:	-491.88
Dipole, Da:	8.31
IP(EA), eV:	-9.35(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-amino-3-phenylpropyl) N-(2-fluorophenyl)carbamate

Drug info:

Smile

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)SC(C)C(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

DOS

IR

Vibrations