Molecule

ID:83641

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₄
Molecular Mass
272.68492
Exact Mass
272.05638459
Charge
0
InChI
InChI=1S/C11H13ClN2O4/c1-3-4-18-11-6-10(14(16)17)8(12)5-9(11)13-7(2)15/h5-6H,3-4H2,1-2H3,(H,13,15)
InChIKey
FSXBTUPQDDIZGD-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cc([N+](=O)[O-])c(cc1NC(=O)C)Cl
Isomeric Smiles
[N+](=O)(c1cc(c(cc1Cl)NC(=O)C)OCCC)[O-]
Calculated Properties
JChem
Acid pKa
12.009839
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.476644
LogD (pH = 7.4)
2.476634
Log P
2.476644
Molar Refractivity
68.7863
Polarizability
25.307814
Polar Surface Area
84.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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