Molecule

ID:109687

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄
Molecular Mass
257.67028
Exact Mass
257.04548555
Charge
0
InChI
InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKey
GDOGSOZOUAVIFX-VIFPVBQESA-N
Canonic Smiles
ClCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
Isomeric Smiles
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
3.611109
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7544404
LogD (pH = 7.4)
-2.2122846
Log P
1.1302402
Molar Refractivity
61.2942
Polarizability
23.818672
Polar Surface Area
86.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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