Geometry & MOs

Info

ID:

186362

PubChem CID:

77424809

Reduced:

O3N6C17H30 (1)

Stoich.:

A3B6C17D30 (1)

Weight, g/mol:

802.314869

ΔHf, kcal/mol:

-98.18

Dipole, Da:

6.05

IP(EA), eV:

 -9.68(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

Drug info:

PubChemData

Smile

CCCCCC(C1=CN(N=N1)C(CCC(=O)O)C(=O)N2CCNCC2)N

DOS

IR

Vibrations