Geometry & MOs

Info

ID:

41754

PubChem CID:

8147034

Reduced:

FOSN3H21C23 (1)

Stoich.:

ABCD3E21F23 (1)

Weight, g/mol:

402.128766

ΔHf, kcal/mol:

34.44

Dipole, Da:

7.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.830414

Charge, e:

 1

Chem-info

IUPAC name:

cyclopropyl-[(2-fluorophenyl)methyl]-[(6-methoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1CC1[NH+](CC2=CC=CC=C2F)CC3=NC4=C(C=C(S4)C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations