Geometry & MOs

Info

ID:

429291

PubChem CID:

135169260

Reduced:

SCl2N4H62C98 (1)

Stoich.:

AB2C4D62E98 (1)

Weight, g/mol:

546.191294

ΔHf, kcal/mol:

408.49

Dipole, Da:

3.14

IP(EA), eV:

 -8.12(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-3-[(2-aminopyridin-4-yl)methyl]-1-N-[(1R)-1-(2,3-dichlorocyclohexyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C5=C(C=C4)C=C(C=C5)C6=CC7=C(C=C6)C8=C(S7)C=CC(=C8)N(C9=CC=CC=C9)C1=CC(=CC(=C1)C1=CC2=C(C=C1)C1=C(N2C2=CC=CC=C2)C=CC2=CC=CC=C21)Cl)C1=C3C=C(C=C1)C1=CC(=CC(=C1)Cl)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1

DOS

IR

Vibrations