Geometry & MOs

Info

ID:

433485

PubChem CID:

135173622

Reduced:

N7O7C43H45 (1)

Stoich.:

A7B7C43D45 (1)

Weight, g/mol:

440.231122

ΔHf, kcal/mol:

-123.55

Dipole, Da:

12.86

IP(EA), eV:

 -8.22(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,3S)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate

Drug info:

PubChemData

Smile

C/C=C(\C)/C1=NN(C=C1C2=CC3=C(C=C2)/C(=N/O)/CC3)C4=CC=C(C=C4)N5CCN(CC5)CCOCCOC6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O

DOS

IR

Vibrations