Molecule

ID:81985

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₄
Molecular Mass
243.6437
Exact Mass
243.02983549
Charge
0
InChI
InChI=1S/C10H10ClNO4/c1-7(13)16-10(6-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,6H2,1H3
InChIKey
DSOBLSCXRVDNSL-UHFFFAOYSA-N
Canonic Smiles
ClCC(c1cccc(c1)[N+](=O)[O-])OC(=O)C
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(OC(=O)C)CCl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3112626
LogD (pH = 7.4)
2.3112626
Log P
2.3112626
Molar Refractivity
58.3636
Polarizability
22.268707
Polar Surface Area
72.12
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
No Data Available
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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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