Geometry & MOs

Info

ID:	125809
PubChem CID:	50939531
Reduced:	NO4C33H51 (1)
Stoich.:	AB4C33D51 (1)
Weight, g/mol:	429.093472
ΔH_f, kcal/mol:	-246.18
Dipole, Da:	12.18
IP(EA), eV:	-9.52(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-chlorophenoxy)propyl]-2-(2,4-difluorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride

Drug info:

PubChemData

Smile

CC(C)NC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CCC(=O)OC5(C)C)C)C)[C@@H]2C1)C)C)C

DOS

IR

Vibrations