Geometry & MOs

Info

ID:

427669

PubChem CID:

135161073

Reduced:

FO4N7C27H32 (1)

Stoich.:

AB4C7D27E32 (1)

Weight, g/mol:

474.143879

ΔHf, kcal/mol:

-100.77

Dipole, Da:

5.05

IP(EA), eV:

 -8.48(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (Z)-3-amino-3-[4-[(2-carbamoyl-3,3,3-trifluoro-2-hydroxypropyl)amino]-5-fluoropyrimidin-2-yl]-N-[(2-fluorophenyl)methyl]prop-2-enimidate

Drug info:

PubChemData

Smile

CCC(=O)NCCN(C1=NC2=NC(=CN=C2C=C1)C3=CN(N=C3)CC(C)(C)O)C4=C(C(=CC(=C4)OC)OC)F

DOS

IR

Vibrations