Geometry & MOs

Info

ID:	420336
PubChem CID:	135112566
Reduced:	ClFN4C17H24 (1)
Stoich.:	ABC4D17E24 (1)
Weight, g/mol:	448.193297
ΔH_f, kcal/mol:	-14.82
Dipole, Da:	4.49
IP(EA), eV:	-8.59(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R)-2-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophene-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)Cl)CN(CCN(C)C)CC2=C(NC=N2)C)F

DOS

IR

Vibrations