Geometry & MOs

Info

ID:

80042

PubChem CID:

49832400

Reduced:

O6N13C36H49 (1)

Stoich.:

A6B13C36D49 (1)

Weight, g/mol:

563.174247

ΔHf, kcal/mol:

-170.82

Dipole, Da:

11.98

IP(EA), eV:

 -8.45(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-chlorophenyl) 6-chloro-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)N

DOS

IR

Vibrations