Geometry & MOs

Info

ID:

296940

PubChem CID:

117602028

Reduced:

ON2C13H14 (2)

Stoich.:

AB2C13D14 (2)

Weight, g/mol:

588.132424

ΔHf, kcal/mol:

33.05

Dipole, Da:

11.87

IP(EA), eV:

 -9.05(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(1,2,4-triazol-4-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(=NC(=O)C2(C3CC3)C4=CC(=CC=C4)OCC5=CC=C(C=C5)C#N)N

DOS

IR

Vibrations