Geometry & MOs

Info

ID:

167304

PubChem CID:

74807143

Reduced:

OSF2N3C25H26 (1)

Stoich.:

ABC2D3E25F26 (1)

Weight, g/mol:

468.228065

ΔHf, kcal/mol:

-42.66

Dipole, Da:

4.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.871499

Charge, e:

 1

Chem-info

IUPAC name:

N-[2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-yl]propyl]methanesulfonamide

Drug info:

PubChemData

Smile

C1C(C[NH+](C1C(=O)NCCC2=CC(=CC=C2)F)CC3=CC=NC=C3)SC4=CC=C(C=C4)F

DOS

IR

Vibrations