Geometry & MOs

Info

ID:

421221

PubChem CID:

135115613

Reduced:

ClSO6N7C37H46 (1)

Stoich.:

ABC6D7E37F46 (1)

Weight, g/mol:

347.141596

ΔHf, kcal/mol:

-221.12

Dipole, Da:

8.87

IP(EA), eV:

 -9.04(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-methoxypyridin-2-yl)-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4Cl)C)C)C(C)C

DOS

IR

Vibrations