Geometry & MOs

Info

ID:	330536
PubChem CID:	127247943
Reduced:	ClFO2N3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	345.18009
ΔH_f, kcal/mol:	-121.76
Dipole, Da:	4.84
IP(EA), eV:	-9.29(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-4-(2-cyclopropylpyrimidine-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)NC)CC2=C(C=C(C=C2)Cl)F

DOS

IR

Vibrations