Geometry & MOs

Info

ID:

380000

PubChem CID:

134964463

Reduced:

NC16H22 (1)

Stoich.:

AB16C22 (1)

Weight, g/mol:

277.167794

ΔHf, kcal/mol:

37.46

Dipole, Da:

2.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755513

Charge, e:

 0

Chem-info

IUPAC name:

(5S)-2,2,6-trimethyl-6-nitro-5-phenylheptan-3-one

Drug info:

PubChemData

Smile

C1C[C@H]2CC[NH2+][C@]2(C1)C/C=C/C3=CC=CC=C3

DOS

IR

Vibrations