Molecule

ID:1244

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)
InChIKey
JMBQKKAJIKAWKF-UHFFFAOYSA-N
Canonic Smiles
CCC1(CCC(=O)NC1=O)c1ccccc1
Isomeric Smiles
O=C1NC(=O)CCC1(CC)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.691995
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.12847
LogD (pH = 7.4)
2.1284485
Log P
2.1284704
Molar Refractivity
60.6539
Polarizability
23.766676
Polar Surface Area
46.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.89
LOG S
-2.82
Solubility (Water)
3.27e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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