Geometry & MOs

Info

ID:

327411

PubChem CID:

126689827

Reduced:

N5O8C43H45 (1)

Stoich.:

A5B8C43D45 (1)

Weight, g/mol:

657.295119

ΔHf, kcal/mol:

-181.53

Dipole, Da:

5.05

IP(EA), eV:

 -8.61(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

Drug info:

PubChemData

Smile

CN1CCC(=O)C2CC3=CC=CC=C3CN2C(=O)C4=CC(=C(C=C41)OCC(COC5=C(C=C6C(=C5)N(C(=O)[C@@H]7CC8=CC=CC=C8CN7C6=O)C)OC)N)OC

DOS

IR

Vibrations