Molecule

ID:30315

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-8-6-9(11(13)14)10(15-8)7-12-4-2-3-5-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
InChIKey
NTKPPUICEIHSDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1CN1CCCC1)C.Cl
Isomeric Smiles
c1(c(oc(c1)C)CN1CCCC1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7334726
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4933093
LogD (pH = 7.4)
-1.4993619
Log P
-1.4894711
Molar Refractivity
56.9385
Polarizability
21.324684
Polar Surface Area
53.68
Rotatable Bonds
3
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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