Geometry & MOs

Info

ID:	418767
PubChem CID:	135106744
Reduced:	SO3N4C18H30 (1)
Stoich.:	AB3C4D18E30 (1)
Weight, g/mol:	420.227374
ΔH_f, kcal/mol:	-112.34
Dipole, Da:	4.37
IP(EA), eV:	-8.43(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1CN(C[C@@H]1O)C2=NC=C(C=C2)CN3CCCCC3

DOS

IR

Vibrations