Geometry & MOs

Info

ID:	441801
PubChem CID:	135244936
Reduced:	S2F4N8O8H42C43 (1)
Stoich.:	A2B4C8D8E42F43 (1)
Weight, g/mol:	314.163043
ΔH_f, kcal/mol:	-304.41
Dipole, Da:	12.38
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,4-dimethylphenyl)methyl-methylamino]-1-(3-nitrophenyl)ethanol

Drug info:

Smile

C/C(=C\C=C(\CNS(=O)(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2F)/C=C(\C)/C(=O)N=C(N)N)F)/C=C)/CNS(=O)(=O)C3=CC=C(C=C3)OC4=C(C=C(C=C4F)/C=C(\C)/C(=O)N=C(N)N)F

DOS

IR

Vibrations