Molecule

ID:6320

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey
CLWDLBDPVUWYEW-JTQLQIEISA-N
Canonic Smiles
OC(=O)C[C@@H]1Nc2ccccc2CN(C1=O)C
Isomeric Smiles
O=C1[C@H](CC(=O)O)Nc2c(CN1C)cccc2
Calculated Properties
JChem
Acid pKa
4.4227996
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8701747
LogD (pH = 7.4)
-2.6294365
Log P
0.2425964
Molar Refractivity
63.0359
Polarizability
23.545803
Polar Surface Area
69.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.39
LOG S
-1.81
Solubility (Water)
3.67e+00 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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