Geometry & MOs

Info

ID:

187767

PubChem CID:

77621409

Reduced:

ClN4O5C28H37 (1)

Stoich.:

AB4C5D28E37 (1)

Weight, g/mol:

700.422466

ΔHf, kcal/mol:

-228.48

Dipole, Da:

4.28

IP(EA), eV:

 -8.86(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(3,5-dimethylpiperazin-1-yl)-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

Drug info:

PubChemData

Smile

CC(C)OC(=O)NC(CCN1CCC2(CC1)C(=O)N(C(=O)N2)CC3=CC=C(C=C3)OC)C4=CC=CC=C4.Cl

DOS

IR

Vibrations