Geometry & MOs

Info

ID:	306442
PubChem CID:	125011746
Reduced:	SO4N5C18H23 (1)
Stoich.:	AB4C5D18E23 (1)
Weight, g/mol:	450.206719
ΔH_f, kcal/mol:	-102.28
Dipole, Da:	2.32
IP(EA), eV:	-9.63(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R)-1-[3-[(4-fluorophenyl)methoxy]benzoyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)[C@@H]2CCCCN2S(=O)(=O)N(C)C)C3=CC(=CN=C3)C(=O)O

DOS

IR

Vibrations