Geometry & MOs

Info

ID:

439421

PubChem CID:

135229195

Reduced:

ClS2N5O9C54H60 (1)

Stoich.:

AB2C5D9E54F60 (1)

Weight, g/mol:

298.131742

ΔHf, kcal/mol:

-204.26

Dipole, Da:

7.66

IP(EA), eV:

 -8.32(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepine-6,9-diol

Drug info:

PubChemData

Smile

CC(C)(CN(CCOCCOCCOC)C1=CC(=CC(=C1)CCl)COC2=C(C=C3C(=C2)NC[C@@H]4CC5=CC=CC=C5N4C3=O)OC)SSCC6=C7C[C@H]8C=NC9=CC(=C(C=C9C(=O)N8C7=CC=C6)OC)O

DOS

IR

Vibrations