Geometry & MOs

Info

ID:

427381

PubChem CID:

135157961

Reduced:

FPN6O7C25H36 (1)

Stoich.:

ABC6D7E25F36 (1)

Weight, g/mol:

547.071103

ΔHf, kcal/mol:

-363.28

Dipole, Da:

2.95

IP(EA), eV:

 -8.74(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)COP(=O)(N[C@@H](C)C(O)OC(C)C)OC4=CC=CC=C4)O)(C)F)NC

DOS

IR

Vibrations