Geometry & MOs

Info

ID:

315006

PubChem CID:

126624161

Reduced:

SN3O3C30H41 (1)

Stoich.:

AB3C3D30E41 (1)

Weight, g/mol:

511.286863

ΔHf, kcal/mol:

-102.84

Dipole, Da:

3.81

IP(EA), eV:

 -8.74(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CN2CCC3=C(C2=O)C(=C(S3)[C@H](C)C4CCC(CC4)N5CC(C5)OC6CC6)C)C

DOS

IR

Vibrations