Molecule

ID:45609

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₃
Molecular Mass
268.69622
Exact Mass
268.06146997
Charge
0
InChI
InChI=1S/C12H13ClN2O3/c13-8-4-5-14-9(7-8)11(16)15-6-2-1-3-10(15)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
InChIKey
OUJORBXKXXAKNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1nccc(c1)Cl
Isomeric Smiles
N1(C(=O)c2cc(ccn2)Cl)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.2067306
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6878663
LogD (pH = 7.4)
-1.8606101
Log P
1.5837666
Molar Refractivity
65.1776
Polarizability
25.102448
Polar Surface Area
70.5
Rotatable Bonds
2
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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