Geometry & MOs

Info

ID:

321894

PubChem CID:

126667235

Reduced:

SO3N8C22H28 (1)

Stoich.:

AB3C8D22E28 (1)

Weight, g/mol:

538.225243

ΔHf, kcal/mol:

79.5

Dipole, Da:

4.11

IP(EA), eV:

 -8.01(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(difluoromethoxy)-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

CN=C\1C=CS/C1=C(\C2=NC(=NC=C2)NC3=CC(=C(C=C3OC)N(C)CCN(C)C)[N+](=O)[O-])/N

DOS

IR

Vibrations