Geometry & MOs

Info

ID:

430703

PubChem CID:

135170769

Reduced:

N4O4C39H51 (1)

Stoich.:

A4B4C39D51 (1)

Weight, g/mol:

471.101955

ΔHf, kcal/mol:

-57.17

Dipole, Da:

1.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.180765

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3R)-7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-3-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]-2-hydroxyethanone

Drug info:

PubChemData

Smile

C=C/C=C(/C=C/C1=CC=C(C=C1)N(CCO)CCO)\C=C/NCCCC[N+]2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)N(CCO)CCO

DOS

IR

Vibrations