Geometry & MOs

Info

ID:

192569

PubChem CID:

78286799

Reduced:

ClOSN3C20H23 (1)

Stoich.:

ABCD3E20F23 (1)

Weight, g/mol:

387.117211

ΔHf, kcal/mol:

31.02

Dipole, Da:

14.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.866671

Charge, e:

 0

Chem-info

IUPAC name:

2-(azocan-1-ylmethyl)-5-(4-chlorophenyl)-4aH-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC[NH+](CCC1)CC2=NC(=O)C3C(=CSC3=N2)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations