Molecule

ID:40043

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H13ClN2O3/c1-11(2,7-12)10(15)13-8-4-3-5-9(6-8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15)
InChIKey
XSQUKRYVPYMVOA-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1cccc(c1)[N+](=O)[O-])(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.236668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0242975
LogD (pH = 7.4)
3.024297
Log P
3.0242975
Molar Refractivity
66.7738
Polarizability
24.498156
Polar Surface Area
74.92
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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