Geometry & MOs

Info

ID:

215336

PubChem CID:

85084562

Reduced:

CaN2O8H44C48 (1)

Stoich.:

AB2C8D44E48 (1)

Weight, g/mol:

817.371866

ΔHf, kcal/mol:

-254.61

Dipole, Da:

9.73

IP(EA), eV:

 -9.05(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)C2=CC=CN2CC=CC3=CC(=CC=C3)OC(C)C(=O)[O-].CC1=CC=C(C=C1)C(=O)C2=CC=CN2CC=CC3=CC(=CC=C3)OC(C)C(=O)[O-].[Ca+2]

DOS

IR

Vibrations