Geometry & MOs

Info

ID:

142046

PubChem CID:

52971922

Reduced:

SN3O4C19H24 (1)

Stoich.:

AB3C4D19E24 (1)

Weight, g/mol:

424.129063

ΔHf, kcal/mol:

-146.31

Dipole, Da:

6.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.950519

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-fluorophenyl)sulfanyl-N-(6-methyl-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]tridecan-5-ylidene)butanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=C3CCCC3=[N+](C(=O)N2)CCO

DOS

IR

Vibrations