Geometry & MOs

Info

ID:

296930

PubChem CID:

117601598

Reduced:

O2N3H25C26 (1)

Stoich.:

A2B3C25D26 (1)

Weight, g/mol:

644.220176

ΔHf, kcal/mol:

12.57

Dipole, Da:

6.0

IP(EA), eV:

 -8.95(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[5-(3-chloro-2-fluorophenyl)pyridine-3-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4,4a,5-tetrahydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N(CC)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC=CC=C4

DOS

IR

Vibrations