Geometry & MOs

Info

ID:	415545
PubChem CID:	135088541
Reduced:	NSO5C15H21 (1)
Stoich.:	ABC5D15E21 (1)
Weight, g/mol:	354.194343
ΔH_f, kcal/mol:	-219.94
Dipole, Da:	11.2
IP(EA), eV:	-9.89(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O)C

DOS

IR

Vibrations