Geometry & MOs

Info

ID:

441038

PubChem CID:

135232799

Reduced:

PN7O8C42H51 (1)

Stoich.:

AB7C8D42E51 (1)

Weight, g/mol:

563.214424

ΔHf, kcal/mol:

-227.76

Dipole, Da:

37.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.288076

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-aminopyridin-2-yl)-N-[2-(3,3-difluorocyclobutyl)-1-methyl-3-oxo-1,4-dihydroisoquinolin-4-yl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C\3/C(C4=CC=CC=C4N3)(C)C)CCCCCCNC(=O)/C=C/OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6NC=NC7=O)O)C

DOS

IR

Vibrations