Geometry & MOs

Info

ID:

164381

PubChem CID:

74393089

Reduced:

O29N33C121H199 (1)

Stoich.:

A29B33C121D199 (1)

Weight, g/mol:

627.338047

ΔHf, kcal/mol:

-1442.63

Dipole, Da:

22.37

IP(EA), eV:

 -8.43(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-(2-aminopropanoylamino)-3-[4-hydroxy-3,5-bis(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]propanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC4=CC(=C(C=C4)O)C5C(=O)NC6CCCCC6N5)N

DOS

IR

Vibrations