Geometry & MOs

Info

ID:

336373

PubChem CID:

127255380

Reduced:

KP3N7O17C21H28 (1)

Stoich.:

AB3C7D17E21F28 (1)

Weight, g/mol:

267.063068

ΔHf, kcal/mol:

-802.04

Dipole, Da:

11.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.182333

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N.[K]

DOS

IR

Vibrations