Geometry & MOs

Info

ID:	81387
PubChem CID:	49854670
Reduced:	S2N9O10C31H41 (1)
Stoich.:	A2B9C10D31E41 (1)
Weight, g/mol:	752.23703
ΔH_f, kcal/mol:	-317.63
Dipole, Da:	5.67
IP(EA), eV:	-9.02(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]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=CC3=CC=CC=C3C=C2)C(=O)NC4=NN=C(S4)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=CC3=CC=CC=C3C=C2)C(=O)NC4=NN=C(S4)S(=O)(=O)N)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):