Geometry & MOs

Info

ID:

315940

PubChem CID:

126629469

Reduced:

N6O7C38H56 (1)

Stoich.:

A6B7C38D56 (1)

Weight, g/mol:

537.295119

ΔHf, kcal/mol:

-295.13

Dipole, Da:

6.73

IP(EA), eV:

 -8.9(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C(C=C2)/C=C/C(C)(C)C(=O)OC)N=C1[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NCC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations