Geometry & MOs

Info

ID:

177087

PubChem CID:

76133524

Reduced:

S3O5N6H19C21 (1)

Stoich.:

A3B5C6D19E21 (1)

Weight, g/mol:

616.275964

ΔHf, kcal/mol:

-2.18

Dipole, Da:

13.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.240004

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-(4-phenoxyanilino)-3-tritylsulfanylpropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CSC=C5C=C4)C(=O)O

DOS

IR

Vibrations