Geometry & MOs

Info

ID:	82820
PubChem CID:	49856606
Reduced:	NSO13C43H53 (1)
Stoich.:	ABC13D43E53 (1)
Weight, g/mol:	239.090606
ΔH_f, kcal/mol:	-424.59
Dipole, Da:	3.32
IP(EA), eV:	-8.66(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-3-(4-nitrophenyl)propyl] carbamate

Drug info:

Smile

CCCCSC(=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