Geometry & MOs

Info

ID:

433938

PubChem CID:

135174085

Reduced:

O3N8C42H48 (1)

Stoich.:

A3B8C42D48 (1)

Weight, g/mol:

688.348552

ΔHf, kcal/mol:

-23.83

Dipole, Da:

7.51

IP(EA), eV:

 -8.12(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 1-methyl-2-[[2-methyl-3-[(5E)-6-oxo-5-[[3-(pyrrolidin-1-ylmethyl)-1,7-dihydro-1,7-naphthyridin-8-yl]imino]cyclohexa-1,3-dien-1-yl]phenyl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=CC3=CC(=CN=C32)CN4CCCC4)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)C8CCC(CC8)C(=O)O)C

DOS

IR

Vibrations