Geometry & MOs

Info

ID:	306399
PubChem CID:	125011589
Reduced:	O3N5C23H27 (1)
Stoich.:	A3B5C23D27 (1)
Weight, g/mol:	421.21139
ΔH_f, kcal/mol:	-29.34
Dipole, Da:	2.95
IP(EA), eV:	-8.44(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1CN3CC[C@@H](C3)C4=C(C=NN4)C5=CC(=NC=C5)N)OCCCO2

DOS

IR

Vibrations