Geometry & MOs

Info

ID:	81196
PubChem CID:	49854453
Reduced:	SN7O11C33H47 (1)
Stoich.:	AB7C11D33E47 (1)
Weight, g/mol:	783.326162
ΔH_f, kcal/mol:	-416.69
Dipole, Da:	5.64
IP(EA), eV:	-9.28(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic 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

C1CN(CCN(CCN(CCN1CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N)CC(=O)O)CC(=O)O)CC(=O)O

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

C1CN(CCN(CCN(CCN1CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):