Geometry & MOs

Info

ID:

415355

PubChem CID:

135088349

Reduced:

N7O7C41H53 (1)

Stoich.:

A7B7C41D53 (1)

Weight, g/mol:

294.137971

ΔHf, kcal/mol:

-277.74

Dipole, Da:

6.06

IP(EA), eV:

 -8.63(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-fluoro-5-hydroxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3CC4=CC=CC=C4C3)O)CC(C)C)CC5=CNC6=CC=CC=C65

DOS

IR

Vibrations