Geometry & MOs

Info

ID:	448997
PubChem CID:	135295065
Reduced:	O2N5H25C28 (1)
Stoich.:	A2B5C25D28 (1)
Weight, g/mol:	433.200156
ΔH_f, kcal/mol:	31.93
Dipole, Da:	6.17
IP(EA), eV:	-8.69(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)-3a,4-dihydropyrrolo[3,2-b]pyridin-3-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CN(C1=O)C)C2=CC3=C(C(=CN3[C@@H](C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)N)N=C2

DOS

IR

Vibrations