Geometry & MOs

Info

ID:	437201
PubChem CID:	135215783
Reduced:	F3O5N7H54C60 (1)
Stoich.:	A3B5C7D54E60 (1)
Weight, g/mol:	191.105862
ΔH_f, kcal/mol:	-164.95
Dipole, Da:	4.38
IP(EA), eV:	-8.66(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

Drug info:

Smile

COC1=CC=C(C=C1)C2=C(N=CC=C2)[C@@H](CC3=CC=C(C=C3)C4=CC(=C(N=C4)[C@H](CC5=CC=CC=C5)NC(=O)CN6C7=C(CCCC7)C(=N6)C(F)(F)F)C8=CC=C(C=C8)OC)NC(=O)CC9=CNC1=C9C=C(C=C1)O

DOS

IR

Vibrations