Geometry & MOs

Info

ID:	449595
PubChem CID:	135299960
Reduced:	OSN8C19H26 (1)
Stoich.:	ABC8D19E26 (1)
Weight, g/mol:	412.109089
ΔH_f, kcal/mol:	55.69
Dipole, Da:	4.82
IP(EA), eV:	-8.43(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-chlorophenyl)-1-methyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine

Drug info:

PubChemData

Smile

CN([C@@H]1C[C@@H]2CCN(C[C@@H]2C1)C(=O)/N=C(\NN=C)/SC)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations