Geometry & MOs

Info

ID:	67325
PubChem CID:	46506279
Reduced:	N3O4H23C26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	417.130026
ΔH_f, kcal/mol:	-86.46
Dipole, Da:	7.95
IP(EA), eV:	-8.43(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CCNC(=O)CN3C=CC4=CC=CC=C4C3=O

DOS

IR

Vibrations