Geometry & MOs

Info

ID:

188025

PubChem CID:

77654590

Reduced:

FN3O3H20C21 (1)

Stoich.:

AB3C3D20E21 (1)

Weight, g/mol:

573.342738

ΔHf, kcal/mol:

-96.89

Dipole, Da:

4.7

IP(EA), eV:

 -8.94(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(5-methyl-4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea

Drug info:

PubChemData

Smile

CN1C2C(C(CC(=C3C=CC(=O)C=C3)N2)C4=CC=C(C=C4)F)C(=O)N(C1=O)C

DOS

IR

Vibrations