Geometry & MOs

Info

ID:	423129
PubChem CID:	135118977
Reduced:	O2N4C17H26 (1)
Stoich.:	A2B4C17D26 (1)
Weight, g/mol:	367.146681
ΔH_f, kcal/mol:	-91.88
Dipole, Da:	3.57
IP(EA), eV:	-8.42(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-4-methylpyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1C)NCC2CC3(CCNCC3)CO2)C(=O)N

DOS

IR

Vibrations