Geometry & MOs

Info

ID:	237552
PubChem CID:	92719726
Reduced:	N2S2O3H24C25 (1)
Stoich.:	A2B2C3D24E25 (1)
Weight, g/mol:	461.267842
ΔH_f, kcal/mol:	-42.14
Dipole, Da:	8.08
IP(EA), eV:	-8.41(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-N-(3-ethoxypropyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

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