Geometry & MOs

Info

ID:

297053

PubChem CID:

117607244

Reduced:

FSO5N7C29H36 (1)

Stoich.:

ABC5D7E29F36 (1)

Weight, g/mol:

808.394833

ΔHf, kcal/mol:

-163.68

Dipole, Da:

9.25

IP(EA), eV:

 -9.23(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[5-[[(6aS)-8-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

CC(C)(C)N1CC2=C(S1(=O)=O)C=CC(=C2)NC3=C4C(=CC=NC4=O)N(N3)[C@]5(CCN(C[C@H]5F)C(=O)OC(C)(C)C)CC#N

DOS

IR

Vibrations