Geometry & MOs

Info

ID:

318587

PubChem CID:

126652127

Reduced:

NP3O21C73H102 (1)

Stoich.:

AB3C21D73E102 (1)

Weight, g/mol:

559.248081

ΔHf, kcal/mol:

-1043.73

Dipole, Da:

8.18

IP(EA), eV:

 -9.38(0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C(O[C@@H](C1C)OP(=O)(C)O[C@H]2[C@@H](C([C@H](OC2COCC3=CC=CC=C3)OP(=O)(C)O[C@H]4[C@@H](C([C@H](OC4COCC5=CC=CC=C5)OP(=O)(C)O[C@H]6[C@@H](C([C@H](OC6COCC7=CC=CC=C7)OCCNC(=O)OCC8=CC=CC=C8)C)C)C)C)C)C)COCC9=CC=CC=C9)O

DOS

IR

Vibrations