Geometry & MOs

Info

ID:

187971

PubChem CID:

77649851

Reduced:

O3N7C23H31 (1)

Stoich.:

A3B7C23D31 (1)

Weight, g/mol:

670.240933

ΔHf, kcal/mol:

-43.42

Dipole, Da:

7.13

IP(EA), eV:

 -8.35(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,4-dimethyl-12-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,13,15-pentaen-12-amine;10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,5,7,11(16),12,14-octaen-12-amine

Drug info:

PubChemData

Smile

CCC1=NN(C2=C1N=C(N=C2NC3=NC=C(C=C3)C)N4CCCC(C4)C(=O)O)CCOCC

DOS

IR

Vibrations