Geometry & MOs

Info

ID:

124985

PubChem CID:

50906341

Reduced:

O7H15C18 (2)

Stoich.:

A7B15C18 (2)

Weight, g/mol:

605.328728

ΔHf, kcal/mol:

-461.14

Dipole, Da:

2.53

IP(EA), eV:

 -8.7(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[2-(pyrrolidin-1-ylmethyl)pyridin-4-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)[C@@H]2[C@H](OC3=C(C=CC(=C23)/C=C/C(=O)O/C=C\C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O

DOS

IR

Vibrations