Molecule

ID:14384

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H13ClN2O3/c1-8-2-4-9(5-3-8)17-7-11(16)14-13-10(15)6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)
InChIKey
VAGFSPQXKMUQMW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)COc1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1)C)OCC(=O)NNC(=O)CCl
Calculated Properties
JChem
Acid pKa
7.9957614
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94670457
LogD (pH = 7.4)
0.862094
Log P
0.94793105
Molar Refractivity
63.0883
Polarizability
24.467321
Polar Surface Area
67.43
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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