Molecule

ID:18022

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O
Molecular Mass
186.2099
Exact Mass
186.07931295
Charge
0
InChI
InChI=1S/C11H10N2O/c14-9-11-5-3-7-13(11)8-10-4-1-2-6-12-10/h1-7,9H,8H2
InChIKey
YXISMHMPFYBWTP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1Cc1ccccn1
Isomeric Smiles
n1(c(ccc1)C=O)Cc1ncccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3878806
LogD (pH = 7.4)
1.4959973
Log P
1.4975821
Molar Refractivity
54.1085
Polarizability
20.389107
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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