Geometry & MOs

Info

ID:

85844

PubChem CID:

49879688

Reduced:

Cl3N3H9C14 (1)

Stoich.:

A3B3C9D14 (1)

Weight, g/mol:

503.133734

ΔHf, kcal/mol:

64.82

Dipole, Da:

2.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.029127

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,9S,10S,11S,12R,16S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NC=N2)NC3=C(C=CC(=C3)Cl)Cl.[Cl-]

DOS

IR

Vibrations