Geometry & MOs

Info

ID:

427186

PubChem CID:

135155972

Reduced:

BrNO2C14H14 (1)

Stoich.:

ABC2D14E14 (1)

Weight, g/mol:

705.271797

ΔHf, kcal/mol:

43.25

Dipole, Da:

4.86

IP(EA), eV:

 -9.39(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-[2-(1-methylpyrrolidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2CC(CC1O2)C3=NC4=C(O3)C=CC(=C4)Br

DOS

IR

Vibrations