Molecule

ID:84604

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c12-5-3-11(15)13-6-4-8-7-9(14(16)17)1-2-10(8)13/h1-2,7H,3-6H2
InChIKey
ZXNPPIQKYURSQG-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]
Isomeric Smiles
N1(c2ccc(cc2CC1)[N+](=O)[O-])C(=O)CCCl
Calculated Properties
JChem
Acid pKa
18.998161
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8292515
LogD (pH = 7.4)
1.8292515
Log P
1.8292515
Molar Refractivity
64.1238
Polarizability
23.787191
Polar Surface Area
66.13
Rotatable Bonds
3
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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