Geometry & MOs

Info

ID:

192361

PubChem CID:

78260470

Reduced:

FOSN5C21H25 (1)

Stoich.:

ABCD5E21F25 (1)

Weight, g/mol:

434.148656

ΔHf, kcal/mol:

18.04

Dipole, Da:

6.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.885636

Charge, e:

 0

Chem-info

IUPAC name:

3-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,4-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C(C)[NH+](C)C

DOS

IR

Vibrations