Geometry & MOs

Info

ID:

181735

PubChem CID:

76785753

Reduced:

PO4N5C29H42 (1)

Stoich.:

AB4C5D29E42 (1)

Weight, g/mol:

631.317685

ΔHf, kcal/mol:

-101.01

Dipole, Da:

6.89

IP(EA), eV:

 -8.31(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCC[N+]#[C-])OC(C)C(CC(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)CO

DOS

IR

Vibrations