Geometry & MOs

Info

ID:

316111

PubChem CID:

126630091

Reduced:

NOH39C46 (1)

Stoich.:

ABC39D46 (1)

Weight, g/mol:

801.263824

ΔHf, kcal/mol:

143.33

Dipole, Da:

3.11

IP(EA), eV:

 -7.91(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexyl]methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C3=CC=C(C=C3)/C=C/C=C/C4=CC=CC=C4)C5=CC=C(C=C5)/C=C/C6=CC=C(C=C6)CO

DOS

IR

Vibrations