Molecule

ID:23998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H12N2O3.ClH/c14-7-10-12-8-3-1-2-4-9(8)13(10)6-5-11(15)16;/h1-4,14H,5-7H2,(H,15,16);1H
InChIKey
PUKJTDGWYNUARB-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1CCC(=O)O)cccc2.Cl
Isomeric Smiles
n1(c(nc2c1cccc2)CO)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.1135387
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7619711
LogD (pH = 7.4)
-2.4532914
Log P
-0.3013199
Molar Refractivity
56.7921
Polarizability
23.14011
Polar Surface Area
75.35
Rotatable Bonds
4
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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