Geometry & MOs

Info

ID:	439393
PubChem CID:	135229167
Reduced:	SO2N4C21H28 (1)
Stoich.:	AB2C4D21E28 (1)
Weight, g/mol:	805.397018
ΔH_f, kcal/mol:	-9.65
Dipole, Da:	8.9
IP(EA), eV:	-8.27(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[2-[[2-amino-6-(methylideneamino)-4-oxo-1H-pyrimidin-5-yl]imino]propylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCC[C@@H](CCO)NC1=C(C=NC(=S)N1)OCC2=CC3=CCCC=C3C=N2

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCC[C@@H](CCO)NC1=C(C=NC(=S)N1)OCC2=CC3=CCCC=C3C=N2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):