Molecule

ID:12956

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h3-7,9H,1,8H2,2H3
InChIKey
QQGYEUQTEYCMOQ-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c2ccccc2c(c1C)C=O
Isomeric Smiles
n1(c(c(c2ccccc12)C=O)C)CC=C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9389973
LogD (pH = 7.4)
2.9389973
Log P
2.9389973
Molar Refractivity
62.9376
Polarizability
24.547842
Polar Surface Area
22.0
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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