Geometry & MOs

Info

ID:	448963
PubChem CID:	135294844
Reduced:	FION3C29H33 (1)
Stoich.:	ABCD3E29F33 (1)
Weight, g/mol:	447.190654
ΔH_f, kcal/mol:	-3.97
Dipole, Da:	6.77
IP(EA), eV:	-8.27(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-amino-3-[3-(1-methylpyrazol-4-yl)-1-(2,2,2-trihydroxy-1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3CC4CCC(CC4)(F)I)C5=CC=C(C=C5)C(C)(C)C)N=C2

DOS

IR

Vibrations