Geometry & MOs

Info

ID:

327603

PubChem CID:

126690486

Reduced:

N4O7C39H54 (1)

Stoich.:

A4B7C39D54 (1)

Weight, g/mol:

718.16138

ΔHf, kcal/mol:

-255.96

Dipole, Da:

6.17

IP(EA), eV:

 -8.96(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-(4-bromocyclohexa-1,5-dien-1-yl)-3-oxo-2,4,4a,8a-tetrahydro-1H-quinoxalin-6-yl]methyl-[4-[[2-[4-hydroxy-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1CC=C(C=C1)C2=CCC(C=C2)C3NC(NO3)C4=CCC(CC4)CN(CC(=O)O)C(=O)C5CCC(CC5)NC(=O)CC6=CC(C(CC6)O)O

DOS

IR

Vibrations