Geometry & MOs

Info

ID:

189728

PubChem CID:

77896319

Reduced:

FCl2O4N5C27H31 (1)

Stoich.:

AB2C4D5E27F31 (1)

Weight, g/mol:

577.165888

ΔHf, kcal/mol:

-140.63

Dipole, Da:

4.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.864681

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[2-chloro-4-[3-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrazolidin-4-yl]phenyl]methylamino]acetate

Drug info:

PubChemData

Smile

CCOC(=O)C[NH2+]CC1=C(C=C(C=C1)C2CNNC2C3=CNC(=C3)C(=O)NC(CO)C4=CC(=C(C=C4)F)Cl)Cl

DOS

IR

Vibrations