Geometry & MOs

Info

ID:

191336

PubChem CID:

78133035

Reduced:

O2N6H16C21 (1)

Stoich.:

A2B6C16D21 (1)

Weight, g/mol:

693.352634

ΔHf, kcal/mol:

138.72

Dipole, Da:

4.84

IP(EA), eV:

 -8.29(-2.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C2C=CC3=NC=NC(=NC4=CC=CC5=C4NNN5)C3=C2)C=CC1=O

DOS

IR

Vibrations