Molecule

ID:50740

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO
Molecular Mass
211.25912
Exact Mass
211.09971404
Charge
0
InChI
InChI=1S/C14H13NO/c16-15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,16H,11H2/b15-14+
InChIKey
PWCUVRROUAKTLL-CCEZHUSRSA-N
Canonic Smiles
O/N=C(/c1ccccc1)\Cc1ccccc1
Isomeric Smiles
C(=N\O)(\Cc1ccccc1)/c1ccccc1
Calculated Properties
JChem
Acid pKa
8.319861
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.37335
LogD (pH = 7.4)
3.3256023
Log P
3.374713
Molar Refractivity
65.0044
Polarizability
25.044655
Polar Surface Area
32.59
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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