Molecule

ID:92591

General Information
Structure
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
InChIKey
NCGHHPAVCSSDMJ-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)c1ccco1
Isomeric Smiles
o1cccc1c1cccc(c1)CN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.1670543
LogD (pH = 7.4)
-0.1277864
Log P
1.8064862
Molar Refractivity
52.0585
Polarizability
21.584846
Polar Surface Area
39.16
Rotatable Bonds
2
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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