Geometry & MOs

Info

ID:	83006
PubChem CID:	49856983
Reduced:	NSO13C44H55 (1)
Stoich.:	ABC13D44E55 (1)
Weight, g/mol:	277.179027
ΔH_f, kcal/mol:	-398.28
Dipole, Da:	7.32
IP(EA), eV:	-8.86(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-amino-3-phenylpropyl) 4-methylpiperazine-1-carboxylate

Drug info:

Smile

CCC(C)(C)SC(=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