Geometry & MOs

Info

ID:	420943
PubChem CID:	135115075
Reduced:	SN4O4C13H22 (1)
Stoich.:	AB4C4D13E22 (1)
Weight, g/mol:	372.227374
ΔH_f, kcal/mol:	-132.83
Dipole, Da:	4.18
IP(EA), eV:	-9.6(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=NN(C=C1)CC(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C

DOS

IR

Vibrations