Geometry & MOs

Info

ID:

315864

PubChem CID:

126629142

Reduced:

N5O9C35H49 (1)

Stoich.:

A5B9C35D49 (1)

Weight, g/mol:

608.332233

ΔHf, kcal/mol:

-370.73

Dipole, Da:

2.76

IP(EA), eV:

 -9.07(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] 1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-(dimethylamino)-4-oxobutanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=NC2=C(C=CC(=C2)/C=C/[C@H]([C@H](C)OCOC(=O)OC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H](N3)C(=O)O)C=C1

DOS

IR

Vibrations