Geometry & MOs

Info

ID:

299200

PubChem CID:

117678644

Reduced:

O10H42C49 (1)

Stoich.:

A10B42C49 (1)

Weight, g/mol:

521.213756

ΔHf, kcal/mol:

-283.16

Dipole, Da:

11.89

IP(EA), eV:

 -9.37(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C=CC(=C1)C2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC(=C(C=C5)OC6=CC(=C(C=C6)C(=O)O)C(=O)O)C(C)(C)C)OC7=CC(=C(C=C7)C(=O)O)C(=O)O

DOS

IR

Vibrations