Geometry & MOs

Info

ID:

179177

PubChem CID:

76446386

Reduced:

O9N10C53H62 (1)

Stoich.:

A9B10C53D62 (1)

Weight, g/mol:

557.162057

ΔHf, kcal/mol:

-276.89

Dipole, Da:

7.17

IP(EA), eV:

 -8.34(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-methyl-N-[2-[6-oxo-3-(3,4,5-trimethoxyphenyl)benzo[b][1,4]benzodiazepin-9-yl]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CCNC(=O)COC1=CC=CC(=C1)C2N3C4=C(C=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)C=C3C7=C(O2)C=C(C=C7)C8=CN=C(N8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC

DOS

IR

Vibrations