Geometry & MOs

Info

ID:

193960

PubChem CID:

78459874

Reduced:

BrOSN4C16H18 (1)

Stoich.:

ABCD4E16F18 (1)

Weight, g/mol:

272.137222

ΔHf, kcal/mol:

53.23

Dipole, Da:

11.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754953

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-(ethoxycarbonylamino)-3-oxo-2-(propan-2-yliminomethyl)propanoate

Drug info:

PubChemData

Smile

CC1=NN2C(=C(SC2=N1)C(C3=CC(=CC=C3)Br)[NH+]4CCCC4)O

DOS

IR

Vibrations