Geometry & MOs

Info

ID:	185445
PubChem CID:	77300698
Reduced:	BrN2O3C39H47 (1)
Stoich.:	AB2C3D39E47 (1)
Weight, g/mol:	452.14601
ΔH_f, kcal/mol:	-100.43
Dipole, Da:	5.83
IP(EA), eV:	-8.64(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-4-hydroxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylideneamino]benzamide

Drug info:

PubChemData

Smile

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CC4=C(C=CC5=C4N=C(N5)C6=CC(=CC=C6)OCC(=O)OC(C)(C)C)Br)C

DOS

IR

Vibrations