Geometry & MOs

Info

ID:

27352

PubChem CID:

820877

Reduced:

N3C15H16 (1)

Stoich.:

A3B15C16 (1)

Weight, g/mol:

262.110613

ΔHf, kcal/mol:

69.71

Dipole, Da:

4.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.976301

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N=C(N2)C[N+]3=CC=CC=C3

DOS

IR

Vibrations