Geometry & MOs

Info

ID:	142430
PubChem CID:	53033207
Reduced:	ClN2S2O3C21H21 (1)
Stoich.:	AB2C2D3E21F21 (1)
Weight, g/mol:	393.168856
ΔH_f, kcal/mol:	-61.67
Dipole, Da:	7.79
IP(EA), eV:	-8.78(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=NC3=C(S2)CN(CC3)S(=O)(=O)C4=C(C(=CC=C4)Cl)C

DOS

IR

Vibrations