Geometry & MOs

Info

ID:

448662

PubChem CID:

135292626

Reduced:

N12O13C44H66 (1)

Stoich.:

A12B13C44D66 (1)

Weight, g/mol:

450.249172

ΔHf, kcal/mol:

-553.69

Dipole, Da:

12.72

IP(EA), eV:

 -8.42(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-N-[[8-methyl-2-[methyl-[3-[[2-(methylamino)acetyl]amino]propyl]amino]quinolin-3-yl]methyl]pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CCC(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations