Geometry & MOs

Info

ID:	176295
PubChem CID:	76029179
Reduced:	SF2N2O4H14C22 (1)
Stoich.:	AB2C2D4E14F22 (1)
Weight, g/mol:	1119.82197
ΔH_f, kcal/mol:	-145.05
Dipole, Da:	6.08
IP(EA), eV:	-9.11(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyheptadec-10-enamide

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

CC1=C(C(=C(C=C1)C2=CSC(=C2C(=O)O)NC(=O)C3C=C4C=CC=CC4=NC3=O)F)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

CC1=C(C(=C(C=C1)C2=CSC(=C2C(=O)O)NC(=O)C3C=C4C=CC=CC4=NC3=O)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):