Geometry & MOs

Info

ID:	82914
PubChem CID:	49856787
Reduced:	NSO13C44H55 (1)
Stoich.:	ABC13D44E55 (1)
Weight, g/mol:	264.147393
ΔH_f, kcal/mol:	-477.17
Dipole, Da:	3.29
IP(EA), eV:	-8.59(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-amino-3-phenylpropyl) morpholine-4-carboxylate

Drug info:

Smile

CCCCCSC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O

DOS

IR

Vibrations