Geometry & MOs

Info

ID:	154992
PubChem CID:	56314552
Reduced:	O2N6C25H36 (1)
Stoich.:	A2B6C25D36 (1)
Weight, g/mol:	471.172896
ΔH_f, kcal/mol:	-41.47
Dipole, Da:	3.46
IP(EA), eV:	-8.79(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methylphenyl)-[4-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1CCCCN1C(=O)CN2CCN(CC2)C(=O)C3=NN(C(=N3)C)C4=CC=CC=C4C(C)C

DOS

IR

Vibrations