Molecule

ID:3713

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
InChIKey
JKDLOGLNPDVUCX-UHFFFAOYSA-N
Canonic Smiles
OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C
Isomeric Smiles
CC1=C(N2CC2)C(=O)C(=C(N2CC2)C1=O)CO
Calculated Properties
JChem
Acid pKa
14.872897
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.48902714
LogD (pH = 7.4)
-0.48902678
Log P
-0.48902678
Molar Refractivity
64.9681
Polarizability
23.255564
Polar Surface Area
60.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.22
LOG S
-0.72
Solubility (Water)
4.42e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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