Geometry & MOs

Info

ID:	446862
PubChem CID:	135278316
Reduced:	BrS2N6O9C53H61 (1)
Stoich.:	AB2C6D9E53F61 (1)
Weight, g/mol:	323.062553
ΔH_f, kcal/mol:	-252.73
Dipole, Da:	9.39
IP(EA), eV:	-8.4(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-8-fluoro-6-pyridin-4-yl-5H-benzo[b][1,4]benzodiazepine

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](CO)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCOC5=CC=C(C=C5)OC6=C(SC7=C6C=CC(=C7)O)C8=CC=C(C=C8)Br)O

DOS

IR

Vibrations