Geometry & MOs

Info

ID:

443480

PubChem CID:

135259165

Reduced:

N3O4C13H21 (1)

Stoich.:

A3B4C13D21 (1)

Weight, g/mol:

576.28826

ΔHf, kcal/mol:

-79.84

Dipole, Da:

5.7

IP(EA), eV:

 -8.75(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aE,5E)-6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylspiro[2,8,9,9a-tetrahydrocycloocta[c]pyrrole-1,1'-cyclohexane]-3,7-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NCCOCCOCCN)[N+](=O)[O-]

DOS

IR

Vibrations