Geometry & MOs

Info

ID:	426275
PubChem CID:	135143079
Reduced:	ClS2N4O4C28H35 (1)
Stoich.:	AB2C4D4E28F35 (1)
Weight, g/mol:	290.104672
ΔH_f, kcal/mol:	-80.43
Dipole, Da:	9.28
IP(EA), eV:	-8.36(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chloro-1H-pyrazol-5-yl)-1,5,9-trimethyl-6H-imidazo[4,5-d]diazocine

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)C(CC(=O)OC)C4=C(C(=C(C=C4)N(CC)N)N)C)Cl

DOS

IR

Vibrations