Molecule

ID:23585

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₂O₄
Molecular Mass
310.7329
Exact Mass
310.07203465
Charge
0
InChI
InChI=1S/C14H15ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-8H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-6+
InChIKey
XKQQOMBALSFWCE-VOTSOKGWSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(c(c1)NC(=O)/C=C/C(=O)O)Cl
Isomeric Smiles
c1(NC(=O)/C=C/C(=O)O)cc(NC(=O)CCC)ccc1Cl
Calculated Properties
JChem
Acid pKa
3.1279042
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.035528384
LogD (pH = 7.4)
-1.0770433
Log P
2.380247
Molar Refractivity
81.78
Polarizability
29.7067
Polar Surface Area
95.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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