Molecule

ID:4407

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
InChIKey
AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Canonic Smiles
CN1C(=O)CC(C1=O)(C)c1ccccc1
Isomeric Smiles
O=C1N(C(=O)CC1(c1ccccc1)C)C
Calculated Properties
JChem
Acid pKa
19.027071
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.463009
LogD (pH = 7.4)
1.463009
Log P
1.463009
Molar Refractivity
56.3486
Polarizability
21.926273
Polar Surface Area
37.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.46
LOG S
-1.98
Solubility (Water)
2.13e+00 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
No Data Available
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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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