Geometry & MOs

Info

ID:	13974
PubChem CID:	401221
Reduced:	N3O3H25C27 (1)
Stoich.:	A3B3C25D27 (1)
Weight, g/mol:	439.189592
ΔH_f, kcal/mol:	-5.19
Dipole, Da:	4.83
IP(EA), eV:	-9.07(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S,3aR)-4-oxo-3-phenyl-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)N2CC3=CC=CC=C3N4[C@@H](C2=O)[C@@H](C(=N4)C(=O)OC)C5=CC=CC=C5

DOS

IR

Vibrations