Geometry & MOs

Info

ID:	162271
PubChem CID:	57394139
Reduced:	BrNO4H14C18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	503.19574
ΔH_f, kcal/mol:	-81.56
Dipole, Da:	2.47
IP(EA), eV:	-8.91(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl]benzo[cd]indol-2-ylidene]propanedinitrile

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)NC(=O)CBr

DOS

IR

Vibrations