Geometry & MOs

Info

ID:

309225

PubChem CID:

126540692

Reduced:

SN2O3C29H34 (1)

Stoich.:

AB2C3D29E34 (1)

Weight, g/mol:

438.267114

ΔHf, kcal/mol:

-85.67

Dipole, Da:

2.65

IP(EA), eV:

 -8.86(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(1S,2R,6R,14S,16R)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

Drug info:

PubChemData

Smile

C[C@]12CC=C3C=C4CCC(C[C@]45CC[C@@]3([C@@H]1CCC2C6=CC7=C(C=C6)C=CN=C7)O5)NS(=O)(=O)C

DOS

IR

Vibrations