Geometry & MOs

Info

ID:

327013

PubChem CID:

126688862

Reduced:

NO3C13H17 (4)

Stoich.:

AB3C13D17 (4)

Weight, g/mol:

346.099667

ΔHf, kcal/mol:

-442.97

Dipole, Da:

5.31

IP(EA), eV:

 -8.05(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CNC(=O)NCCC(=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CNC(=O)NCCC(=O)O)C)\C)\C)/C)/C

DOS

IR

Vibrations