Geometry & MOs

Info

ID:

161418

PubChem CID:

57391614

Reduced:

N3O5C21H22 (2)

Stoich.:

A3B5C21D22 (2)

Weight, g/mol:

784.299596

ΔHf, kcal/mol:

-313.44

Dipole, Da:

4.81

IP(EA), eV:

 -8.85(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(Z)-[7-[(8Z)-8-[[[(S)-carboxy(phenyl)methyl]amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]-2-phenylacetic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1C3=C(C\4=C(C(=C(C(=O)/C4=C\N[C@H](C(=O)O)CC5=CN=CN5)O)C(C)C)C=C3C)O)O)/C(=C/N[C@H](C(=O)O)CC6=CN=CN6)/C(=O)C(=C2C(C)C)O

DOS

IR

Vibrations