Geometry & MOs

Info

ID:

85840

PubChem CID:

49879680

Reduced:

ClN2H16C17 (1)

Stoich.:

AB2C16D17 (1)

Weight, g/mol:

456.081364

ΔHf, kcal/mol:

91.25

Dipole, Da:

4.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750022

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1R,2R,9S,10S,11S,12R,16S)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=C1)NCC3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations