Geometry & MOs

Info

ID:	185663
PubChem CID:	77328129
Reduced:	O2N5H21C22 (1)
Stoich.:	A2B5C21D22 (1)
Weight, g/mol:	228.126263
ΔH_f, kcal/mol:	34.56
Dipole, Da:	4.44
IP(EA), eV:	-9.14(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-amino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-3,6,10-trien-5-one

Drug info:

PubChemData

Smile

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)C3=NC=CC=N3)(NCC4=CC=CC=N4)O)C

DOS

IR

Vibrations