Geometry & MOs

Info

ID:

174655

PubChem CID:

75802018

Reduced:

OSN4C20H29 (1)

Stoich.:

ABC4D20E29 (1)

Weight, g/mol:

397.169822

ΔHf, kcal/mol:

-12.34

Dipole, Da:

0.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.047813

Charge, e:

 1

Chem-info

IUPAC name:

8-(cyclohexylmethyl)-12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6-triaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,3,8,11-tetraen-7-one

Drug info:

PubChemData

Smile

CC[N+]1=C2C(=C3N=C(NN3C1=O)CC4CCCCC4)C(=CS2)CC(C)C

DOS

IR

Vibrations