Geometry & MOs

Info

ID:	237551
PubChem CID:	92719725
Reduced:	N2S2O3H24C25 (1)
Stoich.:	A2B2C3D24E25 (1)
Weight, g/mol:	464.122835
ΔH_f, kcal/mol:	-37.44
Dipole, Da:	1.92
IP(EA), eV:	-8.49(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-5-(2,5-dimethylphenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)N2[C@H](C3=C(CCCC3=O)NC4=CC=CC=C42)C5=CC=CS5

DOS

IR

Vibrations