Geometry & MOs

Info

ID:	136794
PubChem CID:	52101717
Reduced:	SO4N5H13C14 (1)
Stoich.:	AB4C5D13E14 (1)
Weight, g/mol:	457.166938
ΔH_f, kcal/mol:	-4.99
Dipole, Da:	4.91
IP(EA), eV:	-9.25(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C2=NN[C@H](O2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations