Geometry & MOs

Info

ID:

190147

PubChem CID:

77959936

Reduced:

BO2N3H37C42 (1)

Stoich.:

AB2C3D37E42 (1)

Weight, g/mol:

603.211169

ΔHf, kcal/mol:

121.66

Dipole, Da:

3.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.246493

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(4-chloro-2-methylphenyl)-1-[1-(cyclopropene-1-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

B1=CC=CC=C1C2=CC(=CC(=C3C=CC4=CC=C5C=CC(=C6C=C(C=C(C6=O)C7=CC=CC=N7)C(C)(C)C)N=C5C4=N3)C2=O)C(C)(C)C

DOS

IR

Vibrations