Geometry & MOs

Info

ID:

192862

PubChem CID:

78321587

Reduced:

N6O11H38C40 (1)

Stoich.:

A6B11C38D40 (1)

Weight, g/mol:

806.291156

ΔHf, kcal/mol:

-351.12

Dipole, Da:

23.92

IP(EA), eV:

 -9.14(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[[4-[[(2S)-3-cyano-2-[[4-(cycloheptanecarbonylamino)benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1O)C(=O)NC2=C(C(=C(C=C2)C(=O)O)O)OC)NC(=O)C3=CC=C(C=C3)NC(=O)[C@H](CC#N)NC(=O)C4=CC=C(C=C4)NC(=O)C5CCCC5

DOS

IR

Vibrations