Molecule

ID:24110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-12(2)7-8-15-10-6-4-3-5-9(10)11(13)14;/h3-6H,7-8H2,1-2H3,(H,13,14);1H
InChIKey
XBGOEQNXBNEWTI-UHFFFAOYSA-N
Canonic Smiles
CN(CCOc1ccccc1C(=O)O)C.Cl
Isomeric Smiles
c1(c(cccc1)C(=O)O)OCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
3.6088085
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2417735
LogD (pH = 7.4)
-1.2523984
Log P
-1.2390616
Molar Refractivity
57.7965
Polarizability
22.229156
Polar Surface Area
49.77
Rotatable Bonds
5
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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