Geometry & MOs

Info

ID:

318341

PubChem CID:

126650577

Reduced:

N6O6C22H29 (1)

Stoich.:

A6B6C22D29 (1)

Weight, g/mol:

474.222683

ΔHf, kcal/mol:

-122.58

Dipole, Da:

8.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762663

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamimidoyl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)N(CCNC1=C(C=NC2=CC=CC=C21)[N+](=O)[O-])/C(=N/C(=O)OC(C)(C)C)/NC(=O)[O-]

DOS

IR

Vibrations