Geometry & MOs

Info

ID:

42622

PubChem CID:

8149783

Reduced:

SO2N4C23H31 (1)

Stoich.:

AB2C4D23E31 (1)

Weight, g/mol:

325.124883

ΔHf, kcal/mol:

-36.1

Dipole, Da:

7.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.819740

Charge, e:

 0

Chem-info

IUPAC name:

10-[(3,5-dimethylanilino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4O)C

DOS

IR

Vibrations