Geometry & MOs

Info

ID:	297159
PubChem CID:	117610716
Reduced:	FN2H15C26 (1)
Stoich.:	AB2C15D26 (1)
Weight, g/mol:	976.43492
ΔH_f, kcal/mol:	112.97
Dipole, Da:	4.57
IP(EA), eV:	-9.34(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(1S)-4-[[8-[2-[2-[2-[5-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2,4-dinitroanilino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic 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

C1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=CC=C3)C4=CC(=C(C=C4C#N)C#N)F

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

C1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=CC=C3)C4=CC(=C(C=C4C#N)C#N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):