Geometry & MOs

Info

ID:	122020
PubChem CID:	50789974
Reduced:	ON3H25C27 (1)
Stoich.:	AB3C25D27 (1)
Weight, g/mol:	371.199762
ΔH_f, kcal/mol:	54.31
Dipole, Da:	3.17
IP(EA), eV:	-8.91(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)NCC5=CC=CC=C5

DOS

IR

Vibrations