Geometry & MOs

Info

ID:	306303
PubChem CID:	125003685
Reduced:	FON4C25H29 (1)
Stoich.:	ABC4D25E29 (1)
Weight, g/mol:	325.236542
ΔH_f, kcal/mol:	-36.65
Dipole, Da:	2.28
IP(EA), eV:	-8.91(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC(=N1)[C@@H]2CCCN(C2)C(=O)CN3C(=C(C(=N3)C)C)C)C4=CC=C(C=C4)F

DOS

IR

Vibrations