Geometry & MOs

Info

ID:

334161

PubChem CID:

127252713

Reduced:

O6N7C35H41 (1)

Stoich.:

A6B7C35D41 (1)

Weight, g/mol:

552.212118

ΔHf, kcal/mol:

-90.86

Dipole, Da:

4.45

IP(EA), eV:

 -8.44(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-7-nitro-18-oxo-N-[2-(4-oxoquinazolin-3-yl)ethyl]-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=CC=C(C=C1)C2=NN(N=N2)C)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations