Geometry & MOs

Info

ID:	346370
PubChem CID:	127270874
Reduced:	SN3O3C14H17 (1)
Stoich.:	AB3C3D14E17 (1)
Weight, g/mol:	366.18559
ΔH_f, kcal/mol:	-90.43
Dipole, Da:	4.79
IP(EA), eV:	-9.13(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-7-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1)C(=O)NC3(CCS(=O)(=O)C3)C)NN=C2

DOS

IR

Vibrations