Geometry & MOs

Info

ID:	414926
PubChem CID:	135087898
Reduced:	O3N6C16H24 (1)
Stoich.:	A3B6C16D24 (1)
Weight, g/mol:	322.124132
ΔH_f, kcal/mol:	-83.88
Dipole, Da:	4.67
IP(EA), eV:	-8.42(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@]1(CCOC2([C@H]1O)CCN(CC2)C3=NC(=C4C=NN(C4=N3)C)N)O

DOS

IR

Vibrations