Geometry & MOs

Info

ID:

187378

PubChem CID:

77566774

Reduced:

ClOF4N7C21H22 (1)

Stoich.:

ABC4D7E21F22 (1)

Weight, g/mol:

793.393179

ΔHf, kcal/mol:

-153.17

Dipole, Da:

4.86

IP(EA), eV:

 -8.74(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(2-amino-2-carboxyethyl)sulfanyl-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid;7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)F)NC2=NC(=C(C(=N2)NC3=NNC(=C3)C4CC4)Cl)NCC(C(F)(F)F)O

DOS

IR

Vibrations