Geometry & MOs

Info

ID:	396881
PubChem CID:	135029384
Reduced:	O4N5H17C21 (1)
Stoich.:	A4B5C17D21 (1)
Weight, g/mol:	393.099252
ΔH_f, kcal/mol:	20.83
Dipole, Da:	7.02
IP(EA), eV:	-9.38(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(benzotriazol-1-yl)-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(N=C1C2=CC(=CC=C2)[N+](=O)[O-])N3C=NC4=CC=CC=C43)C

DOS

IR

Vibrations