Geometry & MOs

Info

ID:

193146

PubChem CID:

78349911

Reduced:

PN7O19C43H61 (1)

Stoich.:

AB7C19D43E61 (1)

Weight, g/mol:

1009.36816

ΔHf, kcal/mol:

-896.25

Dipole, Da:

5.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755055

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)[NH3+]

DOS

IR

Vibrations