Geometry & MOs

Info

ID:	145047
PubChem CID:	53452474
Reduced:	SN2O5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	404.246378
ΔH_f, kcal/mol:	-66.4
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836444
Charge, e:	0

Chem-info

IUPAC name:

2,3,9,9-tetramethyl-6-(4-propoxyphenyl)-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1O)C=C2C(=O)N(C(=NC3=CC=C(C=C3)C(=O)[O-])S2)C

DOS

IR

Vibrations