Geometry & MOs

Info

ID:

333898

PubChem CID:

127252450

Reduced:

O2F3N5C22H26 (1)

Stoich.:

A2B3C5D22E26 (1)

Weight, g/mol:

396.23254

ΔHf, kcal/mol:

-209.98

Dipole, Da:

2.99

IP(EA), eV:

 -9.83(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,8aR)-1-[[2-(dimethylamino)pyridin-3-yl]methyl]-4-[(4-fluorophenyl)methyl]-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

Drug info:

PubChemData

Smile

CC(C)C1=NNC(=N1)CC(=O)N2[C@@H]3CCCC(=O)N[C@H]3C[C@@H]2C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations