Geometry & MOs

Info

ID:

214684

PubChem CID:

85083403

Reduced:

NO16C22H42 (1)

Stoich.:

AB16C22D42 (1)

Weight, g/mol:

575.306747

ΔHf, kcal/mol:

-679.52

Dipole, Da:

4.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751025

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-6-phenyl-2-propan-2-ylhex-3-enoic acid

Drug info:

PubChemData

Smile

C(CO)[N+](CCO)(CCO)CC(COC1C(C(C(OC1OC(C=O)C(CO)OC(CC(=O)O)O)CO)O)O)O

DOS

IR

Vibrations