Molecule

ID:11437

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-10-7-14(11(16)5-6-12(17)18)9-4-2-1-3-8(9)13-10/h1-4H,5-7H2,(H,13,15)(H,17,18)
InChIKey
IIOKITZBLHGWJG-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccccc2N(C1)C(=O)CCC(=O)O
Isomeric Smiles
N1(c2c(NC(=O)C1)cccc2)C(=O)CCC(=O)O
Calculated Properties
Provided by Enamine
CLogP
0.42
H Donor
2
Polar Surface Area
86.71
Rotatable Bonds
3
JChem
Log P
-0.16
LogD (pH = 7.4)
-3.36
LogD (pH = 5.5)
-1.74
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Polar Surface Area
86.71
Molar Refractivity
63
Polarizability
24.23
Acid pKa
3.93
Lipinski's Rule of Five
true
LOG S
-1.64
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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