Molecule

ID:113142

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO
Molecular Mass
211.25912
Exact Mass
211.09971404
Charge
0
InChI
InChI=1S/C14H13NO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10,15H2
InChIKey
DWDFSNARQSUYQN-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
C(=O)(c1ccc(cc1)c1ccccc1)CN
Calculated Properties
JChem
Acid pKa
18.26528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4694692
LogD (pH = 7.4)
1.999279
Log P
2.2539887
Molar Refractivity
64.9567
Polarizability
26.652348
Polar Surface Area
43.09
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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