Geometry & MOs

Info

ID:	136943
PubChem CID:	52127177
Reduced:	N3O3C20H21 (1)
Stoich.:	A3B3C20D21 (1)
Weight, g/mol:	468.203365
ΔH_f, kcal/mol:	-53.14
Dipole, Da:	6.18
IP(EA), eV:	-9.65(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-fluorophenyl)piperazin-1-yl]-4-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-5-nitropyrimidine-4,6-diamine

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)NNC(=O)[C@H](C)NC(=O)/C=C/C2=CC=CC=C2

DOS

IR

Vibrations