Geometry & MOs

Info

ID:

65301

PubChem CID:

29211957

Reduced:

NO2C11H12 (2)

Stoich.:

AB2C11D12 (2)

Weight, g/mol:

495.284555

ΔHf, kcal/mol:

-71.98

Dipole, Da:

4.21

IP(EA), eV:

 -8.41(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(methoxymethyl)-N-[(1S)-1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)CN3CCOC4=CC=CC=C4C3

DOS

IR

Vibrations