Geometry & MOs

Info

ID:	445933
PubChem CID:	135269962
Reduced:	ClO3N6C29H31 (1)
Stoich.:	AB3C6D29E31 (1)
Weight, g/mol:	400.132411
ΔH_f, kcal/mol:	-2.69
Dipole, Da:	2.83
IP(EA), eV:	-8.86(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-cyclohexa-1,3-dien-5-yn-1-yl-1-oxa-3-azacyclohexa-2,4,5-trien-2-yl)-5-(2-phenylphenyl)pyrazin-2-amine

Drug info:

PubChemData

Smile

C1COC[C@@H]1CCC2=C(C=C(C=C2)C3=CN=C(C(=N3)C4=NN=C(O4)C5=CC=C(C=C5)CN[C@@H]6CCOC6)N)Cl

DOS

IR

Vibrations