Geometry & MOs

Info

ID:

184281

PubChem CID:

77139699

Reduced:

O23C54H88 (1)

Stoich.:

A23B54C88 (1)

Weight, g/mol:

751.189972

ΔHf, kcal/mol:

-1087.08

Dipole, Da:

6.91

IP(EA), eV:

 -8.65(0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-[2-[(4-methyl-2,7-dioxochromen-6-ylidene)methyl]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide;dihydrochloride

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)OC7C(C(C(C(O7)CO)O)O)O)CO)(C)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O

DOS

IR

Vibrations