Geometry & MOs

Info

ID:	170189
PubChem CID:	75205491
Reduced:	ClFSO2N5C16H21 (1)
Stoich.:	ABCD2E5F16G21 (1)
Weight, g/mol:	469.185623
ΔH_f, kcal/mol:	-107.07
Dipole, Da:	8.95
IP(EA), eV:	-8.73(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCCN1C(C(C(=O)NC1=O)N(C)C(=S)NC2=CC(=C(C=C2)F)Cl)N

DOS

IR

Vibrations