Geometry & MOs

Info

ID:

420190

PubChem CID:

135111745

Reduced:

S2O6N9C38H53 (1)

Stoich.:

A2B6C9D38E53 (1)

Weight, g/mol:

357.151098

ΔHf, kcal/mol:

-156.66

Dipole, Da:

14.86

IP(EA), eV:

 -8.18(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(1S,5R)-9-(pyridin-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=NN(C=C3)C(C)C)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations