Geometry & MOs

Info

ID:	141883
PubChem CID:	52945286
Reduced:	FN5O6C21H24 (1)
Stoich.:	AB5C6D21E24 (1)
Weight, g/mol:	468.149714
ΔH_f, kcal/mol:	-169.5
Dipole, Da:	10.59
IP(EA), eV:	-8.94(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

Drug info:

PubChemData

Smile

CCO/N=C/1\CN(CC1/C(=N\OC)/N)C2=C(C=C3C4=C2OC[C@@H](N4C=C(C3=O)C(=O)O)C)F

DOS

IR

Vibrations