Geometry & MOs

Info

ID:

84928

PubChem CID:

49870707

Reduced:

P3S4N15O23C45H60 (1)

Stoich.:

A3B4C15D23E45F60 (1)

Weight, g/mol:

541.236142

ΔHf, kcal/mol:

-1003.73

Dipole, Da:

12.87

IP(EA), eV:

 -8.91(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethoxy]pyridin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

Drug info:

PubChemData

Smile

CC(=O)SCCO[P@@](=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)CO[P@](=O)(OCCSC(=O)C)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(OCCSC(=O)C)OCSC(=O)C)O)O

DOS

IR

Vibrations