Molecule

ID:23911

General Information
Structure
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14;/h2-5,9H,6-7,12H2,1H3,(H,13,14);1H
InChIKey
ZQQMLSPLWKGKAC-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)OC)CC(=O)O.Cl
Isomeric Smiles
C(=O)(CC(c1ccc(cc1)OC)CN)O.Cl
Calculated Properties
JChem
Acid pKa
4.076688
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5564656
LogD (pH = 7.4)
-1.5448295
Log P
-1.54417
Molar Refractivity
56.4876
Polarizability
22.253117
Polar Surface Area
72.55
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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