Geometry & MOs

Info

ID:

161495

PubChem CID:

57391811

Reduced:

S2N17O17C70H97 (1)

Stoich.:

A2B17C17D70E97 (1)

Weight, g/mol:

386.13789

ΔHf, kcal/mol:

-740.14

Dipole, Da:

15.04

IP(EA), eV:

 -8.33(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-oxo-N-(3-phenyl-1,2-oxazol-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CS)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O

DOS

IR

Vibrations