Geometry & MOs

Info

ID:	187838
PubChem CID:	77633664
Reduced:	ClFON3H17C21 (1)
Stoich.:	ABCD3E17F21 (1)
Weight, g/mol:	517.13649
ΔH_f, kcal/mol:	-9.19
Dipole, Da:	3.94
IP(EA), eV:	-8.26(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(3-bromopropoxy)-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

Drug info:

PubChemData

Smile

CC1CC2=C(N1)C=CC(=C2F)OC3C=C(C4=C5C3=CC(=NC5=CC=C4)N)Cl

DOS

IR

Vibrations