Geometry & MOs

Info

ID:

415516

PubChem CID:

135088512

Reduced:

SO4N6C32H44 (1)

Stoich.:

AB4C6D32E44 (1)

Weight, g/mol:

380.184841

ΔHf, kcal/mol:

-102.51

Dipole, Da:

2.63

IP(EA), eV:

 -8.23(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-[4-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-6-methyl-1H-pyrimidin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)[C@@H]1C(=O)NCCN2C=CN=C2C3=CC(=C(C=C3)OC)OCCN(CC(=O)N1)CC4=CC(=CS4)CN5CCCCC5

DOS

IR

Vibrations