Geometry & MOs

Info

ID:	80199
PubChem CID:	49833496
Reduced:	SO2N3C25H27 (1)
Stoich.:	AB2C3D25E27 (1)
Weight, g/mol:	421.21139
ΔH_f, kcal/mol:	-13.19
Dipole, Da:	1.99
IP(EA), eV:	-8.97(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CC=C(C=C4)C5=NC=CS5

DOS

IR

Vibrations