Geometry & MOs

Info

ID:

183693

PubChem CID:

77058650

Reduced:

O38N41C136H223 (1)

Stoich.:

A38B41C136D223 (1)

Weight, g/mol:

334.170002

ΔHf, kcal/mol:

-1797.92

Dipole, Da:

21.69

IP(EA), eV:

 -8.23(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N)O

DOS

IR

Vibrations