Structure Database (LMSD)
Common Name
16-Oxoestrone
Systematic Name
Synonyms
LM ID
LMST02010048
Formula
Exact Mass
Calculate m/z
284.141245
Sum Composition
Status
Active
3D model of 16-Oxoestrone
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
String Representations
InChiKey (Click to copy)
ANPHVANSJXDRTP-BSXFFOKHSA-N
InChi (Click to copy)
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)C(=O)C[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
272.79
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.00
Molar Refractivity
78.12
Admin
Created at
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Updated at
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