Geometry & MOs

Info

ID:

320182

PubChem CID:

126658565

Reduced:

PN4O8C18H30 (1)

Stoich.:

AB4C8D18E30 (1)

Weight, g/mol:

566.285283

ΔHf, kcal/mol:

-378.89

Dipole, Da:

11.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791784

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

CCC(C)(C[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CN(C3=C2NC=NC3=O)C)O)O)OP(=O)(C(C)(C)O)O

DOS

IR

Vibrations