Geometry & MOs

Info

ID:	167266
PubChem CID:	74799175
Reduced:	O2N3C25H32 (1)
Stoich.:	A2B3C25D32 (1)
Weight, g/mol:	410.190223
ΔH_f, kcal/mol:	-51.32
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.243283
Charge, e:	1

Chem-info

IUPAC name:

[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]-cyclohexylmethanol

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)CC2C(=O)NCC[NH+]2CC3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations