Structure Database (LMSD)
Common Name
Iridotrial
Systematic Name
Synonyms
3D model of Iridotrial
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
JHNAOPCUAVPDKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-10H,2-3H2,1H3
SMILES (Click to copy)
C1(CCC(C)C1C=O)C(C=O)C=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
1
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
187.65
Topological Polar Surface Area
51.21
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
0.86
Molar Refractivity
47.06
Admin
Created at
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Updated at
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