Geometry & MOs

Info

ID:

419066

PubChem CID:

135107415

Reduced:

N2S2O3C16H26 (1)

Stoich.:

A2B2C3D16E26 (1)

Weight, g/mol:

656.368619

ΔHf, kcal/mol:

-128.62

Dipole, Da:

4.21

IP(EA), eV:

 -8.74(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)S(=O)(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)CO

DOS

IR

Vibrations