Geometry & MOs

Info

ID:	427387
PubChem CID:	135158088
Reduced:	OC4H4 (7)
Stoich.:	AB4C4 (7)
Weight, g/mol:	1775.734563
ΔH_f, kcal/mol:	-241.15
Dipole, Da:	6.63
IP(EA), eV:	-8.95(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]azaniumyl]azanide

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

CCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCOC(=O)C

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

CCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCOC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):