Geometry & MOs

Info

ID:

309286

PubChem CID:

126542359

Reduced:

N8C48H53 (1)

Stoich.:

A8B48C53 (1)

Weight, g/mol:

502.239162

ΔHf, kcal/mol:

144.46

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.726461

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-N-[(2,4-difluorophenyl)methyl]-3-ethylidene-9-hydroxy-2-[(2R)-2-methyl-3-(2-methylpropylamino)propyl]-1,8-dioxo-4H-pyrido[1,2-a]pyrazine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=NC3=C(C=C(C(=C3)C)N)N(C2C=C1N)C4=CC=CC=C4CCCCCCCCC5=CC=CC=C5[N+]6=C7C=C(C(=CC7=NC8=C6C=C(C(=C8)C)N)C)N

DOS

IR

Vibrations