Molecule

ID:414

General Information
Structure
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Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)
InChIKey
GMHKMTDVRCWUDX-UHFFFAOYSA-N
Canonic Smiles
CCC1(NC(=O)N(C1=O)C)c1ccccc1
Isomeric Smiles
O=C1N(C(=O)NC1(CC)c1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.67
LogD (pH = 5.5)
1.67
Log P
1.67
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
11.09
Polar Surface Area
49.41
Polarizability
22.66
Molar Refractivity
59.54
LOG S
-2.60
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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