Geometry & MOs

Info

ID:	357341
PubChem CID:	127293974
Reduced:	O2N3C18H21 (1)
Stoich.:	A2B3C18D21 (1)
Weight, g/mol:	398.166414
ΔH_f, kcal/mol:	0.59
Dipole, Da:	4.54
IP(EA), eV:	-9.84(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-3-(4-methylphenyl)sulfonylpropan-1-one

Drug info:

PubChemData

Smile

C1CC2CC1CC2CCNC(=O)C3=CC=C(C=C3)C4=NOC=N4

DOS

IR

Vibrations