Geometry & MOs

Info

ID:

440005

PubChem CID:

135229876

Reduced:

NO2H47C67 (1)

Stoich.:

AB2C47D67 (1)

Weight, g/mol:

583.242868

ΔHf, kcal/mol:

188.41

Dipole, Da:

2.63

IP(EA), eV:

 -8.18(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(Z)-1-[[1-(2,5-difluorophenyl)sulfonyl-3-methylidenepiperazin-2-ylidene]amino]prop-1-enyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)N(C3CCC4=C(C=C3)C5(C6=C(C7=CC=CC=C7C=C6)OC8=C5C=CC9=CC=CC=C98)C2=CC=CC=C42)C2=CC=C(C=C2)C2=CC3=C(C=C2)C2=CC=CC=C2O3)C2=CC=CC=C21)C

DOS

IR

Vibrations