Geometry & MOs

Info

ID:

186363

PubChem CID:

77425063

Reduced:

SN6O7C44H46 (1)

Stoich.:

AB6C7D44E46 (1)

Weight, g/mol:

595.290703

ΔHf, kcal/mol:

-132.27

Dipole, Da:

10.12

IP(EA), eV:

 -8.94(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methyl-1,3-dihydroindazol-7-yl)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

CC1=CC=C(C=C1)S(=O)(=O)N2CC(C3=CC=CC(=C32)CN4CC5N(C(C4=O)CC6=CC=C(C=C6)O)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C)C(=O)C8CC8

DOS

IR

Vibrations