Geometry & MOs

Info

ID:

81012

PubChem CID:

49854252

Reduced:

SN7O12C33H43 (1)

Stoich.:

AB7C12D33E43 (1)

Weight, g/mol:

702.173761

ΔHf, kcal/mol:

-460.31

Dipole, Da:

8.21

IP(EA), eV:

 -8.43(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations