Geometry & MOs

Info

ID:

165616

PubChem CID:

74575850

Reduced:

O3N4C28H41 (1)

Stoich.:

A3B4C28D41 (1)

Weight, g/mol:

498.182458

ΔHf, kcal/mol:

-62.19

Dipole, Da:

6.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.903316

Charge, e:

 0

Chem-info

IUPAC name:

methyl 7-oxo-3-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]-9-(thiophen-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC(CC1)C(CC2=CC(=CC=C2)OC)[NH+](C)CC3=CC=CC=N3)N4CCOCC4

DOS

IR

Vibrations