Geometry & MOs

Info

ID:	414342
PubChem CID:	135087298
Reduced:	O2N5C13H17 (1)
Stoich.:	A2B5C13D17 (1)
Weight, g/mol:	367.225977
ΔH_f, kcal/mol:	-14.72
Dipole, Da:	7.38
IP(EA), eV:	-9.15(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(C1)NN=C2C(=O)N(CCO)CC3=NC=CN3

DOS

IR

Vibrations