Geometry & MOs

Info

ID:

316096

PubChem CID:

126630073

Reduced:

N6O7C36H50 (1)

Stoich.:

A6B7C36D50 (1)

Weight, g/mol:

617.30249

ΔHf, kcal/mol:

-237.24

Dipole, Da:

6.9

IP(EA), eV:

 -9.47(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-(difluoromethoxy)-2-[[2-[[(E)-4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2CCC[C@H](N2)C(=O)N([C@@H](C3=NC4=C(C=CC(=C4)/C=C/C(C(=O)OCC(OC(=O)N[C@H](C(=O)N1)C(C)C)(C)C)(C)C)C=C3)C)C

DOS

IR

Vibrations