Geometry & MOs

Info

ID:	422210
PubChem CID:	135117407
Reduced:	ClNO2C18H26 (1)
Stoich.:	ABC2D18E26 (1)
Weight, g/mol:	351.169525
ΔH_f, kcal/mol:	-114.64
Dipole, Da:	2.66
IP(EA), eV:	-8.97(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)CN2CCC3(CC2)CC(CCO3)(C)O

DOS

IR

Vibrations