Geometry & MOs

Info

ID:

300483

PubChem CID:

121323193

Reduced:

NOH26C37 (2)

Stoich.:

ABC26D37 (2)

Weight, g/mol:

503.213281

ΔHf, kcal/mol:

238.86

Dipole, Da:

0.88

IP(EA), eV:

 -8.0(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-7a-[(1-methylimidazol-2-yl)amino]-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC=C5C6=CC=CC7=C6OC8=CC=CC=C78)C)N(C9=CC=C(C=C9)C1=CC=CC=C1)C1=CC=CC=C1C1=CC=CC2=C1OC1=CC=CC=C21

DOS

IR

Vibrations