Geometry & MOs

Info

ID:	423283
PubChem CID:	135119232
Reduced:	ClNO6H14C15 (1)
Stoich.:	ABC6D14E15 (1)
Weight, g/mol:	384.216141
ΔH_f, kcal/mol:	-208.79
Dipole, Da:	4.2
IP(EA), eV:	-9.72(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Cl)C(=O)N2C[C@]3(C[C@]3(C2)C(=O)O)C(=O)O

DOS

IR

Vibrations